Structure57 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 53 57 0 0 0 0 0 0 0 0999 V2000 0.7107 1.2374 -2.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -0.0663 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -0.7424 -1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.1235 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2898 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.9773 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 2.2236 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 3.4812 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.2969 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.9393 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 3.1723 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.2415 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -3.0216 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -4.4129 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -5.0000 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -4.1896 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -2.8338 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -5.5111 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -6.6236 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -6.3560 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -7.3620 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -7.6160 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -6.8658 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -7.0995 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -8.0847 4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -8.8339 3.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -8.6036 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -6.3662 4.2281 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 3.0143 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 4.3707 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 5.3739 2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 4.4690 3.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.6167 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 4.4324 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 4.0836 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3938 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.3809 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.3516 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -2.5620 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -4.6346 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.2127 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -5.4181 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -6.9999 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -8.2888 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -6.0972 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -8.2676 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -9.6026 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -9.1897 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 2.4782 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 2.4489 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 3.6666 3.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 5.3420 3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > (42) 16 > (42) PMID_17270437 > (42) 2007 > (42) .11 > (42) HER2 > (42) 1 > (42) HER2-P100 $$$$ Structure58 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 58 0 0 0 0 0 0 0 0999 V2000 0.7107 1.2374 -2.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -0.0663 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -0.7424 -1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.1235 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2898 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.9773 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 2.2236 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 3.4812 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.2969 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.9393 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 3.1723 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.2415 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -3.0216 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -4.4129 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -5.0000 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -4.1896 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -2.8338 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -5.5111 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -6.6236 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -6.3560 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -7.3620 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -7.6160 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -6.8658 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -7.0995 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -8.0847 4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -8.8339 3.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -8.6036 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -6.3662 4.2281 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 3.0143 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 4.3914 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 5.1077 3.2399 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.6167 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 4.4324 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 4.0836 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3938 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.3809 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.3516 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -2.5620 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -4.6346 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.2127 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -5.4181 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -6.9999 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -8.2888 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -6.0972 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -8.2676 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -9.6026 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -9.1897 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 2.4782 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 2.4489 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 4.2712 3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 4.9613 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 6.0209 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 5.1754 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > (43) 17 > (43) PMID_17270437 > (43) 2007 > (43) .09 > (43) HER2 > (43) 1 > (43) HER2-P101 $$$$ Structure59 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 61 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 4.1809 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7831 5.4985 0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 4.9206 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 4.9080 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 3.6215 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 3.6342 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7785 5.4063 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5805 6.0610 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > (44) 18 > (44) PMID_17270437 > (44) 2007 > (44) .06 > (44) HER2 > (44) 1 > (44) HER2-P102 $$$$ Structure60 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 60 64 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 4.1809 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8097 5.5532 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 5.3800 1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 4.9206 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 4.9080 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 3.6215 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 3.6342 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 6.1126 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3899 6.0999 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 6.2728 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4427 4.8094 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (45) 19 > (45) PMID_17270437 > (45) 2007 > (45) .13 > (45) HER2 > (45) 1 > (45) HER2-P103 $$$$ Structure61 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 63 67 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 4.1809 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7831 5.4985 0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3465 6.2079 2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2464 5.3752 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 4.9206 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 4.9080 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 3.6215 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 3.6342 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6128 5.6228 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8369 7.1802 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2659 6.3471 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 4.9091 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 6.3651 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5815 4.7599 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > (46) 20 > (46) PMID_17270437 > (46) 2007 > (46) .56 > (46) HER2 > (46) 1 > (46) HER2-P104 $$$$ Structure62 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7140 4.1748 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 4.0195 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4548 3.9652 1.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7860 2.8071 2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2736 2.9263 1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 2.0651 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5337 4.1994 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 5.1021 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 3.0990 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7469 4.8696 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4433 3.9585 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 1.8923 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0087 2.7767 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9124 3.8339 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.0588 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > (47) 21 > (47) PMID_17270437 > (47) 2007 > (47) .07 > (47) HER2 > (47) 1 > (47) HER2-P105 $$$$ Structure63 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 64 69 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 4.1837 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7964 5.5559 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6425 6.2179 -0.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 6.4418 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 5.0960 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1544 4.9433 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2210 3.6991 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5926 3.5679 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3327 6.1663 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8565 5.4319 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1608 7.0831 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 7.0480 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1463 6.9612 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9503 4.4946 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 5.2633 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > (48) 22 > (48) PMID_17270437 > (48) 2007 > (48) .12 > (48) HER2 > (48) 1 > (48) HER2-P106 $$$$ Structure64 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 64 69 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1201 4.1831 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5573 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5964 6.2578 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 6.4050 -0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5006 5.0964 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 4.9433 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2212 3.6985 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5929 3.5684 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3473 6.1582 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8599 5.4343 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0630 7.2424 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0556 5.6632 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 6.9849 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 4.5072 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 5.2375 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > (49) 23 > (49) PMID_17270437 > (49) 2007 > (49) .17 > (49) HER2 > (49) 1 > (49) HER2-P107 $$$$ Structure65 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 67 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1707 5.0328 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 6.3179 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 6.1612 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 5.5006 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 4.1848 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 4.9540 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 6.9676 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 6.7553 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 7.1440 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 5.5555 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 6.0814 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 3.5475 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 3.7248 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > (50) 24 > (50) PMID_17270437 > (50) 2007 > (50) .055 > (50) HER2 > (50) 1 > (50) HER2-P108 $$$$ crotonamide-substituted 4-anilinoquinazoline 18 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 39 41 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -4.0268 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4048 -3.4269 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 -4.1955 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 -4.9850 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > (12) 4-anilinoquinazoline deriv. 18 > (12) EGF-R Tyrosine Kinase > (12) .55 > (12) 1 > (12) HER2-P10 $$$$ Structure67 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 67 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1577 5.0515 1.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 6.3612 1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3264 6.1647 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 5.4648 0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 4.1848 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 4.9540 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1533 5.1471 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5652 6.9860 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 6.8435 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 7.1366 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5756 5.5850 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 3.5475 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 3.7248 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > (52) 26 > (52) PMID_17270437 > (52) 2007 > (52) .59 > (52) HER2 > (52) 1 > (52) HER2-P110 $$$$ Structure68 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 5.0373 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 6.3464 1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 6.3001 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1384 6.2943 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7772 5.4205 0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 4.1732 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 4.9540 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 5.1431 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 4.4341 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1949 7.1678 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 5.3984 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 7.3121 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0714 5.9386 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2049 5.9165 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4887 3.8944 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 3.3944 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > (53) 27 > (53) PMID_17270437 > (53) 2007 > (53) .14 > (53) HER2 > (53) 1 > (53) HER2-P111 $$$$ Structure69 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 60 64 0 0 0 0 0 0 0 0999 V2000 -0.0080 1.2644 -0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -0.0398 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -0.7246 -0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -0.1145 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2987 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.9953 -0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.2249 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 3.4871 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 3.3131 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8489 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.9293 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 3.1570 0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2439 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -3.0239 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -4.4009 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -5.0035 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -4.2244 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8480 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9695 2.9882 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 4.3603 0.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1777 5.0322 1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 6.3172 1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2928 6.1602 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7901 5.4992 0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 4.1835 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 -5.3769 -0.9958 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -6.3587 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -6.9113 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -8.4145 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -9.0536 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -10.4349 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -11.1740 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 -10.5325 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -9.1540 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -11.0608 3.1250 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -0.5832 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 4.4345 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1055 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 -0.3982 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 1.3480 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 1.3604 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 -2.5547 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -4.6940 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -2.2418 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 2.4289 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3866 2.4412 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 4.9531 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 6.9668 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 6.7549 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7549 7.1428 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5416 5.5545 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6454 6.0799 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 3.5463 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5207 3.7233 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -6.5414 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -6.6155 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -8.4760 2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -12.2513 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -11.1088 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -8.6537 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (54) 32 > (54) PMID_17270437 > (54) 2007 > (54) .56 > (54) HER2 > (54) 1 > (54) HER2-P112 $$$$ Structure70 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1707 5.0328 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 6.3179 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 6.1612 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 5.5006 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 4.1848 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 -8.0329 2.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -8.2970 3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -8.2021 4.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -7.8235 4.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -7.5481 3.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 4.9540 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 6.9676 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 6.7553 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 7.1440 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 5.5555 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 6.0814 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 3.5475 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 3.7248 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -8.5913 3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -8.4204 5.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -7.7413 5.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 -7.2501 2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > (55) 33 > (55) PMID_17270437 > (55) 2007 > (55) .38 > (55) HER2 > (55) 1 > (55) HER2-P113 $$$$ Structure71 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1707 5.0328 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 6.3179 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 6.1612 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 5.5006 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 4.1848 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -6.9478 3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -7.1963 4.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -8.1355 4.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -8.8991 3.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -8.6700 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 4.9540 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 6.9676 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 6.7553 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 7.1440 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 5.5555 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 6.0814 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 3.5475 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 3.7248 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -6.1703 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 -8.3100 5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 -9.6667 4.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -9.2511 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > (56) 34 > (56) PMID_17270437 > (56) 2007 > (56) .41 > (56) HER2 > (56) 1 > (56) HER2-P114 $$$$ Structure72 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1707 5.0328 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 6.3179 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 6.1612 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 5.5006 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 4.1848 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1020 -8.2892 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -8.3937 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -9.2279 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -9.9573 -2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -9.8521 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -9.0146 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -8.2016 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 4.9540 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 6.9676 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 6.7553 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 7.1440 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 5.5555 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 6.0814 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 3.5475 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 3.7248 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -6.8922 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -7.8239 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -9.3101 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 -10.6096 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -10.4222 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 -8.9323 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -7.5438 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -8.9572 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -8.6891 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (57) 35 > (57) PMID_17270437 > (57) 2007 > (57) .13 > (57) HER2 > (57) 1 > (57) HER2-P115 $$$$ Structure74 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1707 5.0328 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 6.3179 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2846 6.1612 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7858 5.5006 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1541 4.1848 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1020 -8.2892 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -8.3935 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -9.2292 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -9.9593 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -9.8534 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -9.0146 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -8.2016 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -9.3323 -1.9769 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3883 4.9540 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 6.9676 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 6.7553 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7461 7.1440 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5308 5.5555 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 6.0814 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 3.5475 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 3.7248 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -6.8922 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -7.8237 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -10.6117 -3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -10.4229 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -8.9322 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -8.6891 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -7.5438 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -8.9572 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (59) 37 > (59) PMID_17270437 > (59) 2007 > (59) .041 > (59) HER2 > (59) 1 > (59) HER2-P117 $$$$ Structure76 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 0.6156 0.7655 1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -0.4913 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -0.9781 0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -0.2082 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.1647 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 1.6552 1.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 2.2166 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 3.3510 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 2.9792 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.7397 -0.7723 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 2.1531 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 2.2560 -2.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -2.1160 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -2.7667 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -4.1429 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -4.8465 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -4.1656 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -2.8245 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -5.1234 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -6.2814 -1.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -6.1567 -1.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -7.2494 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -7.8816 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -7.4043 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -7.9854 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -9.0441 1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -9.5199 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -8.9427 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -7.5192 1.7969 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 2.2062 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 2.3245 -4.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7679 3.6136 -4.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.8336 -6.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 3.6763 -6.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1938 2.3430 -6.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 2.1519 -5.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 4.6045 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 5.6260 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -1.1599 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 3.6345 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -0.1593 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 2.9763 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 1.2054 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -2.2182 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -4.7004 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -2.3041 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1850 -4.9243 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -6.8569 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 -7.9977 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -6.5781 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -9.4979 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -10.3458 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 -9.3154 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 3.0305 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 1.2596 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 1.5522 -4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 3.1052 -6.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 4.8407 -6.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 3.7866 -7.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3459 4.4393 -6.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 1.6195 -7.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 2.8906 -5.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 1.1495 -5.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 5.7231 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 5.3607 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 6.5732 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > (61) 45 > (61) PMID_17270437 > (61) 2007 > (61) .25 > (61) HER2 > (61) 1 > (61) HER2-P119 $$$$ acrylamide-substituted 4-anilinoquinazoline 25h MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 49 52 0 0 0 0 0 0 0 0999 V2000 0.8276 0.9588 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 0.6908 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 -1.2133 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.4334 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 -1.0461 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -2.4070 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 -3.1712 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -2.5935 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 1.4598 -0.7254 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -0.6024 -0.4669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 1.7704 -0.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 3.1559 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 5.2738 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 3.9052 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 3.7870 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 5.1572 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 5.8993 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 6.0182 0.5481 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -3.0276 0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -4.2830 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -4.8443 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -4.9487 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 -6.2054 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 -8.9346 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 -6.8873 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8120 -6.0598 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -8.2119 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 -6.8041 -0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -8.2083 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 1.1494 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -0.4599 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -4.2351 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -3.1972 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 1.3794 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 5.8564 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 3.4176 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 3.2080 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 6.9697 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -2.5542 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -4.4510 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -6.7384 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 -9.9411 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -8.9913 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -6.9365 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3491 -6.4208 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5583 -5.8986 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 -5.0995 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -8.6768 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 -8.2675 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > (13) 4-anilinoquinazoline deriv. 25h > (13) HER-2 (erbB-2) > (13) 4182 > (13) 1 > (13) HER2-P11 $$$$ Structure78 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 67 70 0 0 0 0 0 0 0 0999 V2000 -0.3608 0.8628 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -0.3676 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -1.1048 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -0.6118 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.6172 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.3539 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -0.8488 -1.3691 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -1.4140 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -1.0660 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -1.7043 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -1.4138 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -2.0618 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -3.0034 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -3.2931 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -2.6410 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -0.2368 -3.8822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -3.6608 -2.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6101 -3.9925 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 -3.7704 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -4.0848 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 -4.6285 1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6300 -4.8864 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8810 -4.5786 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -4.8398 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8115 -5.0540 -3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3228 -5.3152 -4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -5.0003 -6.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0612 -5.2559 -7.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3213 -5.8236 -7.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0785 -6.1362 -6.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5913 -5.8810 -5.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -4.9427 -8.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5080 -3.8517 -8.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 -3.4602 -9.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9441 -2.1957 -9.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 -1.7982 -10.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3811 -0.5527 -10.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6318 -0.0174 -11.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 1.1822 -11.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 -3.1849 -7.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 -0.0360 -9.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 1.4406 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.0649 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 1.0016 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.3138 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -1.1969 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -2.4770 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -1.8362 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -4.0256 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -2.8662 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 -3.8836 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5433 -3.8900 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6094 -5.3321 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5796 -4.5596 -5.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 -6.0218 -8.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0566 -6.5778 -6.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1857 -6.1266 -4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 -5.5108 -9.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4741 -3.2682 -10.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0939 -4.2698 -10.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -2.3877 -8.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -1.3860 -9.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 -1.6062 -11.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 -2.6079 -11.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 1.9696 -10.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 1.5098 -12.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 0.9679 -10.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 40 2 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > (63) 8k > (63) PMID_16483772 > (63) 2006 > (63) .029 > (63) HER2 > (63) 1 > (63) HER2-P121 $$$$ Structure79 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0318 1.3786 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 0.0059 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -0.6328 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 0.1005 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 1.4715 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 2.1101 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -0.7101 0.2891 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -0.5942 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.9803 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.6239 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -2.0269 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -2.6809 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 -2.9345 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -2.5307 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -1.8722 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.7099 -4.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -3.5973 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6075 -3.4148 -3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 -2.5283 -4.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8801 -2.3506 -5.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9734 -3.0329 -5.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4491 -3.9375 -4.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7766 -4.1628 -3.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 -5.1313 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6441 -5.9253 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1208 -6.8937 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4414 -7.1119 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8805 -8.0027 1.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9652 -8.7184 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6946 -8.5622 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2738 -7.6435 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.8772 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -1.7037 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 2.0439 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 3.1810 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 0.0839 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -1.4803 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 -2.9949 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 -2.7280 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -1.5581 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2425 -4.1845 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5247 -1.6215 -6.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3456 -4.4902 -5.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 -6.5451 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2898 -9.4383 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5812 -9.1544 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8242 -7.5014 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > (64) 8l > (64) PMID_16483772 > (64) 2006 > (64) .14 > (64) HER2 > (64) 1 > (64) HER2-P122 $$$$ Structure80 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 47 50 0 0 0 0 0 0 0 0999 V2000 -0.0318 1.3787 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.0060 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.6327 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 0.1006 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 1.4716 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.1102 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -0.7100 0.2892 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -0.5940 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.9804 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.6240 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -2.0271 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8491 -2.6807 -3.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -2.9337 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2993 -2.5297 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0995 -1.8720 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -1.7109 -4.2301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6078 -3.4136 -3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 -2.5272 -4.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8797 -2.3494 -5.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9732 -3.0318 -5.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4494 -3.9360 -4.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7773 -4.1613 -3.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2545 -5.1295 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 -5.9233 -1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1230 -6.8915 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4643 -7.0861 0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8716 -7.9673 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0062 -8.7266 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7253 -8.5565 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2748 -7.6296 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.8773 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -1.7035 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 2.0440 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 3.1811 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 0.0842 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -1.4800 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 -2.9949 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9443 -2.7265 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -1.5576 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2434 -4.1831 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5242 -1.6203 -6.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3460 -4.4885 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3116 -8.0982 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3307 -9.4458 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6144 -9.1386 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8097 -7.4723 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > (65) 8m > (65) PMID_16483772 > (65) 2006 > (65) .055 > (65) HER2 > (65) 1 > (65) HER2-P123 $$$$ Structure83 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 38 40 0 0 0 0 0 0 0 0999 V2000 -0.0318 1.3786 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.0058 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -0.6329 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 0.1004 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 1.4715 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.1101 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -0.7101 0.2887 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.5943 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.9803 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.6239 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -2.0269 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 -2.6805 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -2.9337 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 -2.5300 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -1.8722 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.7103 -4.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 -3.4135 -3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2061 -2.5270 -4.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8802 -2.3493 -5.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9732 -3.0322 -5.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4479 -3.9364 -4.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7760 -4.1602 -3.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2525 -5.1282 -2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6431 -5.9218 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.8772 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -1.7037 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 2.0439 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 3.1810 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 0.0838 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -1.4803 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -2.9944 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 -2.7267 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -1.5584 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2435 -4.1831 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5252 -1.6203 -6.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3444 -4.4897 -5.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9925 -6.6316 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 38 1 0 0 0 0 M END > (68) 8l > (68) PMID_16483772 > (68) 2006 > (68) .14 > (68) HER2 > (68) 1 > (68) HER2-P126 $$$$ butynamide-substituted 4-anilinoquinazoline 10j MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 56 59 0 0 0 0 0 0 0 0999 V2000 1.6286 -1.5235 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 0.5433 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 0.0975 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 -1.1767 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -2.0501 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.6552 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.3956 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4690 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.6368 1.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 0.9178 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.7483 1.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -3.1191 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -4.2871 4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -3.9220 3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -2.6904 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -3.0593 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -3.8550 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -2.4765 1.8172 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 -2.5228 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -3.8538 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -4.2958 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -4.7476 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -5.4803 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -6.3991 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -8.6440 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 -8.1865 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 -7.9507 -1.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3537 -9.0135 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -7.7850 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -8.4505 -2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 -9.7611 -2.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2601 -10.3232 -3.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 1.2291 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.0240 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -0.1044 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 1.4384 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -3.3519 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -4.9110 5.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -4.2600 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.0698 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 -4.1421 4.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -2.1665 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 -6.2654 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 -6.1847 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -7.8310 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -9.5151 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -9.0090 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 -7.3387 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -7.0095 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -8.9114 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 -10.0201 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -7.7746 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -8.4827 -3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5725 -10.3943 -4.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6248 -11.3179 -3.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1021 -9.6862 -4.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > (14) 4-anilinoquinazoline deriv. 10j > (14) HER-2 (erbB-2) > (14) 117 > (14) 1 > (14) HER2-P12 $$$$ Structure87 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 46 49 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3791 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.0064 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -0.6323 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 0.1010 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 1.4719 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 2.1105 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.7096 0.2897 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.5937 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -0.9802 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -1.6238 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 -2.0272 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 -2.6808 -3.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6790 -2.9337 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -2.5295 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 -1.8718 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -1.7111 -4.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6075 -3.4137 -3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2055 -2.5272 -4.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 -2.3498 -5.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9725 -3.0325 -5.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4487 -3.9367 -4.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 -4.1615 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2548 -5.1294 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6463 -5.9230 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1239 -6.8909 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4581 -7.0767 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8731 -7.9625 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0169 -8.7022 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6886 -8.4845 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2202 -7.5877 -1.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 1.8777 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -1.7031 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 2.0443 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 3.1814 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 0.0845 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 -1.4796 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 -2.9951 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9445 -2.7262 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -1.5573 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2434 -4.1831 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5235 -1.6207 -6.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3449 -4.4897 -5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3284 -8.1089 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3771 -9.4323 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5820 -9.0443 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 31 2 0 0 0 0 30 46 1 0 0 0 0 M END > (72) 8n > (72) PMID_16483772 > (72) 2006 > (72) .06 > (72) HER2 > (72) 1 > (72) HER2-P130 $$$$ Structure88 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 67 0 0 0 0 0 0 0 0999 V2000 0.4573 1.8701 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 0.5445 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 0.1977 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 1.1160 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 2.3972 -0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 2.8110 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 1.9601 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 0.6694 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -0.1664 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 3.2116 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 4.1456 -0.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 5.0866 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 6.2037 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 7.1396 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 6.9321 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 5.7965 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 4.8936 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 8.3964 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 8.8621 -2.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 7.9967 -1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 8.1950 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 8.9720 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 8.3036 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 9.0178 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 10.4009 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 11.0673 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 10.3531 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 8.3654 3.7240 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 4.0308 1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 5.3414 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 6.2636 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 5.9796 3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 4.9705 4.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 3.8257 3.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 3.3667 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 0.8271 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.3856 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -1.2317 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 3.7792 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 2.9414 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 4.4311 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 6.3540 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 5.6320 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 4.0159 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 8.8577 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 7.2260 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 8.7496 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 7.2246 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 10.9589 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 12.1463 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 10.8747 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 5.7310 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 5.3327 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 6.0702 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 7.3054 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 6.9071 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 5.6196 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 5.3978 4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 4.1199 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 2.9990 4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 3.6427 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 2.2853 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 29 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > (73) 1b > (73) PMID_17606372 > (73) 2007 > (73) .027 > (73) HER2 > (73) 1 > (73) HER2-P131 $$$$ Structure89 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 67 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 2.2431 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.0012 5.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 29 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > (74) 1c > (74) PMID_17606372 > (74) 2007 > (74) .023 > (74) HER2 > (74) 1 > (74) HER2-P132 $$$$ Structure90 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 67 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0045 -0.3318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5854 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1478 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 3.8621 -1.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.2319 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 6.1187 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 7.5292 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 7.4700 -1.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 6.6625 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 5.2262 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 0.5238 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4914 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 3.1015 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 3.6753 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 3.8625 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 5.6236 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 6.1611 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 5.7043 -2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 7.9482 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 8.1594 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3144 8.3966 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 7.0856 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 6.6633 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 4.7977 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 4.6308 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 29 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > (75) 1d > (75) PMID_17606372 > (75) 2007 > (75) .076 > (75) HER2 > (75) 1 > (75) HER2-P133 $$$$ Structure91 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 64 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0045 -0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 3.3176 -1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 4.4875 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 5.7348 -2.0560 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1447 5.3038 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 6.9189 -1.7384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -1.4915 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1014 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 2.8992 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 2.5479 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 4.4164 -3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 4.5129 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 5.9151 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 5.4629 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 5.8552 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 7.1388 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 6.7917 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 29 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > (76) 1e > (76) PMID_17606372 > (76) 2007 > (76) .07 > (76) HER2 > (76) 1 > (76) HER2-P134 $$$$ Structure93 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 3.0171 6.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 1.9522 7.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 2.8399 5.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 3.9806 6.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 1.0564 6.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 1.9279 7.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 29 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (78) 1g > (78) PMID_17606372 > (78) 2007 > (78) .038 > (78) HER2 > (78) 1 > (78) HER2-P136 $$$$ Structure94 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 2.3267 7.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 2.6046 5.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.8348 7.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 1.2956 6.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 2.3374 8.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 29 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (79) 1h > (79) PMID_17606372 > (79) 2007 > (79) .054 > (79) HER2 > (79) 1 > (79) HER2-P137 $$$$ Structure95 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 74 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 2.3267 7.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 2.3417 8.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 3.6882 8.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 2.6046 5.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.8348 7.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 1.2956 6.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 1.7538 9.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 1.9133 8.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 3.7737 9.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 29 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > (80) 1i > (80) PMID_17606372 > (80) 2007 > (80) .031 > (80) HER2 > (80) 1 > (80) HER2-P138 $$$$ Structure96 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 74 79 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 2.3267 7.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 2.3417 8.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 1.4890 9.7965 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 2.2375 10.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 0.1175 9.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 1.6262 11.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 2.6046 5.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.8348 7.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 1.2956 6.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 1.8337 8.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 3.3729 8.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 2.6785 11.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 1.1436 12.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 1.1392 10.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 29 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > (81) 1j > (81) PMID_17606372 > (81) 2007 > (81) .19 > (81) HER2 > (81) 1 > (81) HER2-P139 $$$$ butynamide-substituted 4-anilinoquinazoline 10o MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 38 40 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5700 -4.3165 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4403 -4.7243 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > (15) 4-anilinoquinazoline deriv. 10o > (15) HER-2 (erbB-2) > (15) 16 > (15) 1 > (15) HER2-P13 $$$$ Structure97 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 73 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 1.9627 7.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 2.8744 5.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 0.9918 6.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.9811 7.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 2.1325 7.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 3.7071 5.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 2.8735 6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 1.9366 5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 29 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > (82) 1k > (82) PMID_17606372 > (82) 2007 > (82) .11 > (82) HER2 > (82) 1 > (82) HER2-P140 $$$$ Structure98 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 67 72 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 3.0174 6.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 1.9035 7.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 2.4288 7.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 2.4234 8.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 3.4375 6.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 2.9381 8.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 2.9336 9.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.3944 8.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 29 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > (83) 1l > (83) PMID_17606372 > (83) 2007 > (83) .18 > (83) HER2 > (83) 1 > (83) HER2-P141 $$$$ Structure99 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 73 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 3.0174 6.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 1.9035 7.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 2.4288 7.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 2.4234 8.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 1.7451 9.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 3.4375 6.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 1.9105 8.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 3.4497 8.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 1.7033 10.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 29 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > (84) 1m > (84) PMID_17606372 > (84) 2007 > (84) .12 > (84) HER2 > (84) 1 > (84) HER2-P142 $$$$ Structure100 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 5.1376 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 5.9180 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 5.0846 -3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 3.7419 -3.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 3.0246 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 4.8517 -3.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 5.8336 -4.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4915 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 4.9444 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 5.7223 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 6.8578 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 6.1236 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 3.1270 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 3.9133 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 2.0746 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 2.8412 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 4.3033 -3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 4.4133 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 6.0031 -4.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 5.2396 -5.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 6.7917 -4.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 29 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (85) 1n > (85) PMID_17606372 > (85) 2007 > (85) .043 > (85) HER2 > (85) 1 > (85) HER2-P143 $$$$ Structure102 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 60 64 0 0 0 0 0 0 0 0999 V2000 0.4889 1.7596 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 0.4942 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 0.2232 0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 1.1540 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 2.3778 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 2.7183 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 1.7807 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 0.5096 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -0.2467 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 2.9515 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 3.9238 0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 0.1856 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 3.9944 -0.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 4.9026 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 4.4518 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 5.3492 -1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 6.7004 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 7.1505 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 6.2556 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 7.5833 -1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 4.7865 -2.6830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 8.9585 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 9.7805 -2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 10.3138 -3.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 11.0690 -3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3610 11.2888 -2.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2850 10.7543 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 10.0053 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 11.5906 -4.9825 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 5.1634 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 6.2481 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 6.0429 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 5.1977 3.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 4.0292 2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 3.3711 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 0.9240 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.2791 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 3.4257 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 2.6027 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 4.2615 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 3.4004 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 8.2019 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 6.6066 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 9.3023 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 9.0692 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 10.1414 -4.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2194 11.8773 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0840 10.9256 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 9.5884 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 5.4692 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 5.0635 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 6.1670 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 7.2348 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 7.0152 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 5.5705 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 5.7473 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 4.3541 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 3.3029 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 3.5824 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 2.2941 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > (87) 11b > (87) PMID_17606372 > (87) 2007 > (87) .041 > (87) HER2 > (87) 1 > (87) HER2-P145 $$$$ Structure103 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 60 64 0 0 0 0 0 0 0 0999 V2000 -0.2846 1.1833 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1548 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.8172 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.1714 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.1179 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 1.8187 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.6067 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.5035 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.5495 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.9940 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 3.8894 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4898 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.1545 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.7399 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.1206 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 5.6976 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.8968 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.5176 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 2.9402 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 5.4649 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 7.4237 -0.7176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 4.5809 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 5.3840 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1158 5.8155 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2869 6.5535 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8686 6.8580 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2801 6.4253 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1143 5.6840 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 6.9763 1.6616 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 5.2880 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 6.2023 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 5.8238 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.3497 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 3.4891 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 6.6593 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.7007 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5454 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3615 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.9654 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6871 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.7434 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 2.8953 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.8662 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 4.0006 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 3.9062 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 5.5777 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 7.4338 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 6.6628 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 5.3460 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5455 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 5.4179 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.0831 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.2391 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.9800 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 4.2014 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.0629 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 3.6274 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4400 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 6.4280 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.5783 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > (88) 8a > (88) PMID_17606372 > (88) 2007 > (88) .032 > (88) HER2 > (88) 1 > (88) HER2-P146 $$$$ Structure105 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 -0.1235 1.5241 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 0.1988 0.9457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.4389 1.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 0.2179 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 1.4952 0.7732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 2.1720 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 1.9254 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 0.8214 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -0.2136 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 3.2931 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 3.2975 -1.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 3.4965 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 4.1946 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 5.5703 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 6.2603 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 5.5458 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 4.1580 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 3.4959 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 7.6697 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 7.7497 0.7104 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 6.4728 0.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 6.1732 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6598 5.9515 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6044 4.6827 2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 4.4792 4.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3951 5.5476 4.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 6.8159 4.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0877 7.0168 2.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 3.2391 4.5389 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 0.7882 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 -0.4486 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 4.4751 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 4.4076 -3.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 4.6050 -4.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 3.3301 -4.7013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 2.3466 -3.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 2.9956 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -0.2921 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -1.2042 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 3.5419 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 4.0304 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 3.9427 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 6.1097 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7367 3.6048 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 2.4197 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 8.4985 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 5.2740 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8253 7.0099 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 3.8500 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 5.3901 5.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 7.6495 4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1310 8.0081 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -0.3380 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -1.2271 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -0.7241 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 4.6286 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 5.3164 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 3.4337 -3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 5.1928 -3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 5.1355 -5.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 5.2159 -3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 2.9292 -5.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.8562 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.5964 -3.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 3.9184 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 2.3143 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 32 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > (90) 12b > (90) PMID_17606372 > (90) 2007 > (90) .17 > (90) HER2 > (90) 1 > (90) HER2-P148 $$$$ Structure106 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 -0.1261 1.5309 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 0.2148 0.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -0.4275 1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.2166 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.4849 0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 2.1652 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.9389 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 0.8483 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.1854 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 3.3007 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 3.2781 -1.6204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 3.4802 0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 4.1698 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 5.5456 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 6.2270 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 5.5039 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 4.1163 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 3.4626 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 7.6339 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 7.7047 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 6.4239 0.5882 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 6.1141 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7097 5.8897 2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6491 4.6214 2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0246 4.4156 3.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 5.4810 4.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 6.7488 4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1505 6.9521 2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 3.1760 4.4743 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 0.8252 0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -0.3986 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 4.5081 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 4.3885 -3.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 4.1576 -4.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 2.8976 -3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 3.0604 -2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 3.9837 -5.7765 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -0.2968 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.1668 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 3.5651 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 4.0382 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 3.9257 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 6.0916 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 3.5565 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 2.3864 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 8.4676 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 5.2133 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 6.9467 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 3.7910 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7532 5.3217 5.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8601 7.5802 4.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1979 7.9430 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -1.1948 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -0.6535 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -0.2809 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 4.6584 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 5.3569 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 3.5483 -3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 5.3077 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 5.0153 -4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.0339 -3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 2.7516 -4.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 3.9160 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 2.1592 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 3.8297 -6.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 3.2326 -5.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 32 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > (91) 12c > (91) PMID_17606372 > (91) 2007 > (91) .043 > (91) HER2 > (91) 1 > (91) HER2-P149 $$$$ butynamide-substituted 4-anilinoquinazoline 10e MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 59 0 0 0 0 0 0 0 0999 V2000 3.1947 -4.1172 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -2.2120 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -2.0395 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -3.3970 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -3.9862 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -3.2328 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -1.8929 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 -1.3010 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -3.4831 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -1.4967 -0.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -5.4411 0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 -6.1695 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -7.9005 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -7.1822 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 -5.8863 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5972 -6.6089 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -7.6135 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1137 -6.2247 -0.8344 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -3.8146 -0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -5.1164 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -5.7649 -0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -5.7360 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -6.2440 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 -6.8810 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 -8.2916 -0.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 -9.0185 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 -9.5111 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7913 -8.0854 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 -9.8518 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -8.4142 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 -8.0592 -2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 -1.7426 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -5.0208 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -1.3193 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -0.2652 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -5.8660 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -8.6875 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -7.4072 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 -5.1027 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -8.1768 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -3.2812 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -6.8181 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 -6.3689 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 -9.8718 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 -8.6553 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3352 -10.1254 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 -10.1037 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8742 -7.7344 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6979 -8.6248 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6609 -7.2321 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 -10.5174 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -9.9133 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -10.1490 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -7.7338 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -7.0350 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 -8.1502 -3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 -8.7396 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > (16) 4-anilinoquinazoline deriv. 10e > (16) HER-2 (erbB-2) > (16) 162 > (16) 1 > (16) HER2-P14 $$$$ Structure107 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 8.2918 2.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 8.3133 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0072 7.3000 4.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 6.2525 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 6.2613 1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 9.1327 4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 7.3236 5.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 5.4470 3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 5.4615 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 2.2431 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.0012 5.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 28 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > (92) 8b > (92) PMID_17606372 > (92) 2007 > (92) .035 > (92) HER2 > (92) 1 > (92) HER2-P150 $$$$ Structure108 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 6.1140 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 6.0856 3.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 7.1882 4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 8.4234 3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 8.4926 2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 5.1900 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3279 7.1255 5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1796 9.3230 3.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 9.4437 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 2.2431 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.0012 5.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 28 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > (93) 8c > (93) PMID_17606372 > (93) 2007 > (93) .034 > (93) HER2 > (93) 1 > (93) HER2-P151 $$$$ Structure109 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 6.1143 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 6.1321 3.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 7.2700 4.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 8.4277 3.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 8.4877 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 5.1792 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 5.2033 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1757 9.3392 3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 9.4388 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 2.2431 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.0012 5.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 28 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > (94) 8d > (94) PMID_17606372 > (94) 2007 > (94) .19 > (94) HER2 > (94) 1 > (94) HER2-P152 $$$$ Structure110 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 64 69 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 6.1140 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 6.0856 3.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 7.1882 4.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 8.4234 3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 8.4926 2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 3.0173 6.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2764 9.6787 4.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 5.1900 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3279 7.1255 5.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 9.4437 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 2.2431 6.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.0012 5.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3380 9.8967 4.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 10.5106 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 9.5366 5.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 28 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > (95) 8e > (95) PMID_17606372 > (95) 2007 > (95) .013 > (95) HER2 > (95) 1 > (95) HER2-P153 $$$$ Structure111 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 63 0 0 0 0 0 0 0 0999 V2000 -0.2846 1.1833 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1548 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.8172 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.1714 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.1179 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 1.8187 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.6067 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.5035 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.5495 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.9940 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.1545 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.7399 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.1206 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 5.6976 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.8968 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.5176 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 2.9402 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 3.8894 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 5.2880 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 6.2023 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 5.8238 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.3497 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 3.4891 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 6.6593 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 5.4649 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 7.4237 -0.7176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 4.5809 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 5.3840 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1234 5.8201 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2387 6.5233 0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 6.8368 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2928 6.4349 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1237 5.6899 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.7007 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4898 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5454 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3615 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.9654 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6871 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.7434 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 2.8953 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.8662 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5455 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 5.4179 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.0831 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.2391 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.9800 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 4.2014 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.0629 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 3.6274 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4400 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 6.4280 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.5783 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 4.0006 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 3.9062 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 5.5825 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7411 7.4146 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7805 6.6951 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 5.3621 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > (96) 8f > (96) PMID_17606372 > (96) 2007 > (96) .036 > (96) HER2 > (96) 1 > (96) HER2-P154 $$$$ Structure112 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 66 0 0 0 0 0 0 0 0999 V2000 -0.2846 1.1833 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1548 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.8172 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.1714 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.1179 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 1.8187 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.6067 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.5035 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.5495 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.9940 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.1545 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.7399 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.1206 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 5.6976 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.8968 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.5176 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 2.9402 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 3.8894 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 5.2880 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 6.2023 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 5.8238 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.3497 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 3.4891 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 6.6593 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 5.4649 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 7.4237 -0.7176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 4.5809 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 5.3840 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1234 5.8201 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2387 6.5233 0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 6.8368 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2928 6.4349 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1237 5.6899 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9733 6.7979 -3.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.7007 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4898 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5454 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3615 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.9654 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6871 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.7434 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 2.8953 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.8662 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5455 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 5.4179 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.0831 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.2391 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.9800 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 4.2014 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.0629 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 3.6274 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4400 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 6.4280 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.5783 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 4.0006 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 3.9062 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 5.5825 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7411 7.4146 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 5.3621 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6862 6.0178 -3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2268 6.8933 -3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4990 7.7453 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > (97) 8g > (97) PMID_17606372 > (97) 2007 > (97) .06 > (97) HER2 > (97) 1 > (97) HER2-P155 $$$$ Structure113 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 63 0 0 0 0 0 0 0 0999 V2000 -0.2846 1.1833 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1548 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.8172 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.1714 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.1179 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 1.8187 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.6067 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.5035 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.5495 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.9940 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.1545 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.7399 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.1206 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 5.6976 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.8968 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.5176 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 2.9402 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 3.8894 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 5.2880 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 6.2023 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 5.8238 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.3497 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 3.4891 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 6.6593 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 5.4649 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 7.4237 -0.7176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 4.5809 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 5.3840 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6922 4.7633 -0.5878 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8326 5.4247 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8474 6.8045 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 7.4923 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4656 6.7626 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.7007 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4898 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5454 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3615 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.9654 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6871 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.7434 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 2.8953 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.8662 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5455 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 5.4179 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.0831 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.2391 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.9800 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 4.2014 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.0629 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 3.6274 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4400 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 6.4280 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.5783 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 4.0006 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 3.9062 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7658 4.8816 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7846 7.3405 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6247 8.5707 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 7.2653 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > (98) 8h > (98) PMID_17606372 > (98) 2007 > (98) .022 > (98) HER2 > (98) 1 > (98) HER2-P156 $$$$ Structure114 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 58 62 0 0 0 0 0 0 0 0999 V2000 -0.2846 1.1833 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1548 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.8172 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.1714 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.1179 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 1.8187 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.6067 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.5035 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.5495 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.9940 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.1545 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.7399 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.1206 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 5.6976 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.8968 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.5176 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 2.9402 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 3.8894 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 5.2880 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 6.2023 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 5.8238 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.3497 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 3.4891 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 6.6593 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 5.4649 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 7.4237 -0.7176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 4.5809 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 5.3840 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6987 4.7698 -0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8163 5.4741 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7617 6.8545 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5921 7.4689 -0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4748 6.7646 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.7007 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4898 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5454 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3615 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.9654 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6871 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.7434 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 2.8953 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.8662 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5455 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 5.4179 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.0831 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.2391 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.9800 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 4.2014 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.0629 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 3.6274 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4400 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 6.4280 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.5783 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 4.0006 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 3.9062 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7721 4.9720 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 7.4300 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5189 7.2667 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 33 58 1 0 0 0 0 M END > (99) 8i > (99) PMID_17606372 > (99) 2007 > (99) .026 > (99) HER2 > (99) 1 > (99) HER2-P157 $$$$ Structure115 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 66 0 0 0 0 0 0 0 0999 V2000 -0.2846 1.1833 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1548 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.8172 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.1714 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 1.1179 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 1.8187 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.6067 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.5035 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.5495 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.9940 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 3.1545 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.7399 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.1206 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 5.6976 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 4.8968 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 3.5176 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 2.9402 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 3.8894 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 5.2880 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 6.2023 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 5.8238 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.3497 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 3.4891 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 6.6593 3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 5.4649 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 7.4237 -0.7176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 4.5809 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5293 5.3840 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 6.6165 -0.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5897 7.4290 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8208 6.8710 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9074 5.4672 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 4.7352 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6616 6.9316 -1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.7007 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 0.4898 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.5454 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 3.3615 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 2.9654 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6871 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.7434 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 2.8953 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.8662 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 5.5455 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 5.4179 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 6.0831 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 7.2391 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.9800 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 4.2014 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.0629 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 3.6274 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 2.4400 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 6.4280 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 6.5783 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 4.0006 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 3.9062 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 6.9194 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 8.5022 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7102 7.4826 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8652 4.9689 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 3.6570 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 7.8788 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > (100) 8j > (100) PMID_17606372 > (100) 2007 > (100) .018 > (100) HER2 > (100) 1 > (100) HER2-P158 $$$$ Structure116 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 -0.3363 1.1904 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 1.6759 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 0.9114 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -0.3348 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -0.8187 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -0.0566 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 2.8944 -2.7329 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.1672 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -0.8704 -1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -1.5410 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -1.3007 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 -1.9821 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6947 -2.9069 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -3.1463 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -2.4689 -2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 -0.1439 0.5342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8967 -3.5972 -2.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 -3.9205 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2801 -3.6887 0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0326 -3.9946 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2204 -4.5407 1.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7334 -4.8183 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9638 -4.5150 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0004 -5.4025 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4847 -5.6688 -1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7322 -5.3665 -2.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4732 -4.7939 -2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 -5.6660 -3.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6706 -5.4289 -5.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4666 -5.8291 -6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6030 -6.3300 -5.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4949 -6.2236 -4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1425 -5.7338 -7.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4610 -6.9614 -8.0807 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1288 -6.9041 -9.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4219 -8.1971 -9.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0117 -8.1263 -11.6877 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0553 -7.0949 -11.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2214 -8.1062 -12.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1990 -9.7270 -11.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 1.7876 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 1.2890 -3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -1.7931 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -0.4355 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -2.2246 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -0.9384 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 -1.7951 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -3.8655 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -2.6556 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1714 -3.8482 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 -3.7847 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5907 -5.6403 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4609 -6.1182 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8955 -4.5623 -3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4400 -6.7332 -6.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2304 -6.5320 -3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4918 -4.8767 -7.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0645 -5.6110 -8.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0173 -7.7767 -7.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4711 -6.0552 -9.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0438 -6.7894 -10.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0796 -9.0460 -9.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5069 -8.3117 -9.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3200 -9.7967 -11.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -9.8152 -12.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8927 -10.5310 -11.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > (101) 3 > (101) PMID_16483772 > (101) 2006 > (101) .009 > (101) HER2 > (101) 1 > (101) HER2-P159 $$$$ crotonamide-substituted 4-anilinoquinazoline 19 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 43 45 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -4.0268 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1789 -3.9607 2.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -4.6245 3.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4268 -3.5614 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 -5.0696 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1891 -4.1715 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 -5.6796 2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7214 -4.5286 4.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > (17) 4-anilinoquinazoline deriv. 19 > (17) HER-2 (erbB-2) > (17) 8832 > (17) 1 > (17) HER2-P15 $$$$ Structure118 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0318 1.3786 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 0.0059 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -0.6328 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 0.1005 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 1.4715 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 2.1101 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -0.7101 0.2892 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -0.5942 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.9803 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.6239 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -2.0269 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -2.6809 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 -2.9345 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -2.5307 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -1.8722 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.7099 -4.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -3.5973 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6075 -3.4148 -3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 -2.5283 -4.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8801 -2.3506 -5.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9732 -3.0332 -5.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4488 -3.9379 -4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7766 -4.1628 -3.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 -5.1312 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6441 -5.9252 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1209 -6.8937 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4348 -7.1046 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8996 -8.0393 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0426 -8.7672 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7273 -8.5639 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2712 -7.6366 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.8772 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -1.7037 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 2.0439 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 3.1810 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 0.0839 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -1.4803 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 -2.9949 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 -2.7280 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -1.5580 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2425 -4.1845 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -1.6212 -6.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3450 -4.4911 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5430 -6.5367 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3705 -8.2034 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4024 -9.4974 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6188 -9.1354 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8063 -7.4793 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > (103) 8a > (103) PMID_16483772 > (103) 2006 > (103) .78 > (103) HER2 > (103) 1 > (103) HER2-P161 $$$$ Structure119 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 50 53 0 0 0 0 0 0 0 0999 V2000 -0.8538 -0.5076 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -1.6559 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.2302 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -1.6566 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.5097 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.0644 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -2.2161 -1.5013 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -2.2816 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -1.7271 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.1868 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7824 -1.6906 -2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0674 -2.1572 -2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -3.1224 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 -3.6180 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -3.1470 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -0.4843 -3.6698 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8974 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6937 -3.9200 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 -3.6855 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0326 -3.9923 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -4.5404 1.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7216 -4.8106 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9610 -4.5113 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4573 -4.7858 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8641 -5.0110 -3.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 -5.2855 -4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5820 -4.9779 -6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0733 -5.2486 -7.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3229 -5.8186 -7.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0935 -6.1239 -6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.8559 -5.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3212 -4.4037 -5.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.0563 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -3.1262 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -0.0623 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 0.9602 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -2.0796 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -3.3587 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6601 -1.7716 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -4.3690 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -3.5326 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2410 -3.6972 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 -3.7873 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6988 -5.2597 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4784 -5.0138 -8.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7007 -6.0277 -8.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0687 -6.5696 -6.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2293 -6.0955 -4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9798 -4.2158 -5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7854 -4.1921 -6.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > (104) 8b > (104) PMID_16483772 > (104) 2006 > (104) .091 > (104) HER2 > (104) 1 > (104) HER2-P162 $$$$ Structure120 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 50 53 0 0 0 0 0 0 0 0999 V2000 -0.8539 -0.5076 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.6555 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -2.2299 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 -1.6569 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -0.5105 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 0.0637 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -2.2151 -1.5029 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -2.2821 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -1.7269 -1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -2.1867 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -1.6899 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 -2.1566 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -3.1224 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 -3.6186 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 -3.1475 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -0.4828 -3.6687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6935 -3.9199 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2773 -3.6854 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0323 -3.9921 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2237 -4.5403 1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7213 -4.8105 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9608 -4.5112 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4570 -4.7858 -2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8639 -5.0109 -3.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3602 -5.2856 -4.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5848 -4.9790 -6.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0726 -5.2482 -7.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3298 -5.8213 -7.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0981 -6.1251 -6.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6254 -5.8564 -5.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3008 -4.9439 -8.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.0563 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -3.1256 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -0.0635 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 0.9592 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -2.0808 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -3.3590 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -1.7705 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 -4.3700 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 -3.5333 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2410 -3.6972 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6626 -3.7872 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6987 -5.2593 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6083 -4.5342 -5.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7075 -6.0303 -8.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0737 -6.5705 -6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2287 -6.0952 -4.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4235 -4.5443 -8.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6421 -5.1322 -9.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > (105) 8c > (105) PMID_16483772 > (105) 2006 > (105) .044 > (105) HER2 > (105) 1 > (105) HER2-P163 $$$$ Structure121 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 50 53 0 0 0 0 0 0 0 0999 V2000 -0.3386 1.1855 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 1.6711 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.9073 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.3384 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -0.8223 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -0.0608 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 2.8891 -2.7329 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.1700 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.8716 -1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 -1.5414 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -1.2996 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5852 -1.9804 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -2.9062 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -3.1472 -2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -2.4700 -2.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -0.1415 0.5322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6937 -3.9200 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 -3.6855 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0326 -3.9923 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -4.5404 1.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7216 -4.8106 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9610 -4.5112 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4574 -4.7854 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 -5.0102 -3.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3608 -5.2844 -4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 -4.9771 -6.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0646 -5.2424 -7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3217 -5.8152 -7.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0979 -6.1224 -6.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6264 -5.8549 -5.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8052 -6.0828 -8.8106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 1.7822 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.2850 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.7962 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -0.4399 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -2.2275 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -0.9416 -3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 -1.7922 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -3.8672 -3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -2.6579 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -3.8470 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 -3.7873 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6989 -5.2594 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 -4.5326 -5.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4647 -5.0056 -8.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0736 -6.5672 -6.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2297 -6.0937 -4.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2648 -5.8694 -9.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6817 -6.4823 -8.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > (106) 8d > (106) PMID_16483772 > (106) 2006 > (106) .036 > (106) HER2 > (106) 1 > (106) HER2-P164 $$$$ Structure122 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 58 0 0 0 0 0 0 0 0999 V2000 -0.3608 0.8628 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -0.3676 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -1.1048 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -0.6118 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.6172 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.3539 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -0.8488 -1.3691 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -1.4140 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -1.0660 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -1.7043 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -1.4138 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -2.0618 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -3.0034 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -3.2931 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -2.6410 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -0.2368 -3.8822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -3.6608 -2.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6101 -3.9925 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 -3.7704 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -4.0848 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 -4.6285 1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6300 -4.8864 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8810 -4.5786 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -4.8398 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8115 -5.0540 -3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3228 -5.3152 -4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -5.0003 -6.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0612 -5.2559 -7.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3213 -5.8236 -7.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0785 -6.1362 -6.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5913 -5.8810 -5.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -4.9427 -8.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5080 -3.8517 -8.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 -3.4602 -9.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 -3.1849 -7.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 1.4406 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.0649 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 1.0016 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.3138 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -1.1969 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -2.4770 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -1.8362 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -4.0256 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -2.8662 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 -3.8836 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5433 -3.8900 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6094 -5.3321 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5796 -4.5596 -5.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 -6.0218 -8.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0566 -6.5778 -6.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1857 -6.1266 -4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 -5.5108 -9.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0939 -4.2698 -10.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 -2.5593 -9.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4741 -3.2682 -10.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > (107) 8e > (107) PMID_16483772 > (107) 2006 > (107) .013 > (107) HER2 > (107) 1 > (107) HER2-P165 $$$$ Structure124 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 56 59 0 0 0 0 0 0 0 0999 V2000 -1.2847 0.2676 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.9420 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -1.5593 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -0.9674 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 0.2408 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 0.8578 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -1.5201 -2.5660 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -1.6391 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -1.1968 -2.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -1.7112 -2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 -1.3242 -3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 -1.8464 -3.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 -2.7581 -2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -3.1444 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 -2.6178 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -0.1847 -4.4184 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 -3.2880 -2.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1495 -3.6018 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6458 -3.3081 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3034 -3.6051 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4793 -4.2010 0.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0594 -4.5317 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4037 -4.2455 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 -4.5849 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4737 -4.8631 -3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0617 -5.2025 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 -4.9080 -6.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9666 -5.2400 -7.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2085 -5.8639 -7.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8738 -6.1558 -6.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3127 -5.8249 -4.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2990 -4.9480 -8.5086 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2426 -3.3896 -9.0657 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9644 -2.9932 -9.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4536 -3.4673 -10.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8106 -2.6318 -7.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 0.7521 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -2.5032 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.7026 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 1.8015 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -1.3816 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -2.7198 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 -1.5458 -4.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -3.8538 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -2.9182 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8648 -3.4351 -3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8643 -3.3514 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0231 -5.0193 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 -4.4236 -6.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6552 -6.1219 -8.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8381 -6.6409 -6.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8357 -6.0547 -4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8685 -5.6582 -9.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2988 -3.6313 -10.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0345 -1.9483 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5945 -3.1618 -8.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > (109) 8g > (109) PMID_16483772 > (109) 2006 > (109) .045 > (109) HER2 > (109) 1 > (109) HER2-P167 $$$$ Structure125 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 58 0 0 0 0 0 0 0 0999 V2000 -0.3386 1.1855 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.6710 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 0.9072 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -0.3384 -1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -0.8223 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 -0.0608 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.8889 -2.7331 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.1701 -2.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.8715 -1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 -1.5414 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2995 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5853 -1.9803 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -2.9062 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -3.1473 -2.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -2.4701 -2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -0.1413 0.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6935 -3.9199 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2774 -3.6854 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0323 -3.9922 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -4.5399 1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -4.8101 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9608 -4.5112 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4572 -4.7854 -2.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8642 -5.0102 -3.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3607 -5.2843 -4.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5852 -4.9782 -6.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0765 -5.2486 -7.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3403 -5.8236 -7.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1036 -6.1245 -6.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6268 -5.8546 -5.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2613 -4.9280 -8.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7379 -5.1901 -9.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9303 -4.8724 -10.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 -4.4280 -8.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 1.7822 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.2848 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.7962 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -0.4398 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -2.2276 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -0.9418 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4273 -1.7920 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -3.8671 -3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -2.6580 -3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -3.8470 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 -3.7876 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6989 -5.2589 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6084 -4.5340 -5.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7217 -6.0338 -8.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0800 -6.5693 -6.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2290 -6.0921 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6157 -5.5891 -9.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 -5.4250 -10.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7216 -3.8028 -11.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4767 -5.1531 -11.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 35 2 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > (110) 8h > (110) PMID_16483772 > (110) 2006 > (110) .032 > (110) HER2 > (110) 1 > (110) HER2-P168 $$$$ Structure126 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 58 61 0 0 0 0 0 0 0 0999 V2000 -0.3368 1.1892 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 1.6740 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 0.9094 -2.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -0.3362 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.8193 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.0571 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 2.8918 -2.7346 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -1.1687 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -0.8706 -1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.5413 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 -1.2998 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5852 -1.9811 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6948 -2.9070 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 -3.1475 -2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 -2.4702 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2605 -0.1417 0.5322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -3.5973 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6926 -3.9215 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2765 -3.6870 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0310 -3.9946 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2222 -4.5433 1.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7199 -4.8135 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9597 -4.5133 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4561 -4.7875 -2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8632 -5.0123 -3.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3596 -5.2866 -4.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5846 -4.9792 -6.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0696 -5.2458 -7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3202 -5.8161 -7.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0936 -6.1233 -6.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6242 -5.8577 -5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2352 -4.9155 -8.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5321 -3.5500 -9.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8996 -3.0352 -10.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2051 -1.6307 -10.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0846 -3.7024 -10.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 1.7865 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 1.2864 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -1.7932 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 -0.4354 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -2.2260 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -0.9409 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4273 -1.7932 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.8673 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.6577 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1716 -3.8482 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 -3.7900 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6970 -5.2627 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6081 -4.5343 -5.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6947 -6.0229 -8.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0688 -6.5684 -6.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2289 -6.0976 -4.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4676 -5.6147 -9.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1783 -4.9933 -8.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1840 -3.0165 -8.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0231 -1.6508 -11.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3200 -1.1990 -11.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4930 -1.0263 -9.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > (111) 8i > (111) PMID_16483772 > (111) 2006 > (111) .052 > (111) HER2 > (111) 1 > (111) HER2-P169 $$$$ Structure127 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 64 67 0 0 0 0 0 0 0 0999 V2000 -0.3608 0.8628 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -0.3676 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -1.1048 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -0.6118 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.6172 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.3539 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -0.8488 -1.3691 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -1.4140 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 -1.0660 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -1.7043 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -1.4138 -2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -2.0618 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -3.0034 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -3.2931 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -2.6410 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -0.2368 -3.8822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -3.6608 -2.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6101 -3.9925 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 -3.7704 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -4.0848 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 -4.6285 1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6300 -4.8864 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8810 -4.5786 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -4.8398 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8115 -5.0540 -3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3228 -5.3152 -4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -5.0003 -6.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0612 -5.2559 -7.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3213 -5.8236 -7.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0785 -6.1362 -6.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5913 -5.8810 -5.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 -4.9427 -8.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5080 -3.8517 -8.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 -3.4602 -9.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9441 -2.1957 -9.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0464 -1.7244 -10.9821 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 -0.2342 -10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 -3.1849 -7.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9919 -1.3551 -11.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 -2.7347 -11.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 1.4406 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.0649 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 1.0016 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.3138 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -1.1969 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -2.4770 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -1.8362 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -4.0256 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -2.8662 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 -3.8836 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5433 -3.8900 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6094 -5.3321 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5796 -4.5596 -5.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 -6.0218 -8.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0566 -6.5778 -6.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1857 -6.1266 -4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 -5.5108 -9.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4741 -3.2682 -10.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0939 -4.2698 -10.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -2.3877 -8.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -1.3860 -9.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 0.5177 -10.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 0.1589 -11.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 -0.4839 -9.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 38 2 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 36 40 2 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > (112) 8j > (112) PMID_16483772 > (112) 2006 > (112) .032 > (112) HER2 > (112) 1 > (112) HER2-P170 $$$$ Structure132 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 48 0 0 0 0 0 0 0 0999 V2000 -0.0318 1.3786 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.0058 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -0.6329 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 0.1004 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 1.4715 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.1101 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -0.7101 0.2887 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.5943 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.9803 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.6239 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -2.0268 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 -2.6804 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6789 -2.9337 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 -2.5300 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -1.8723 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.7103 -4.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6082 -3.4135 -3.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 -2.5272 -4.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8803 -2.3494 -5.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9738 -3.0314 -5.6442 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4497 -3.9358 -4.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7774 -4.1610 -3.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2547 -5.1288 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6461 -5.9223 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -6.8901 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5316 -7.2035 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2809 -8.1619 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3084 -8.4534 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1913 -7.6517 -1.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 1.8772 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -1.7037 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 2.0439 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 3.1810 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 0.0838 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -1.4804 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -2.9944 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 -2.7267 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -1.5584 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2434 -4.1831 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 -1.6205 -6.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3463 -4.4885 -5.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6383 -6.7559 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0922 -8.6163 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0051 -9.1073 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M END > (117) 8o > (117) PMID_16483772 > (117) 2006 > (117) .066 > (117) HER2 > (117) 1 > (117) HER2-P175 $$$$ Structure133 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0315 1.3791 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 0.0064 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -0.6323 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 0.1010 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 1.4719 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 2.1105 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.7096 0.2900 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.5937 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -0.9802 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -1.6238 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 -2.0271 -2.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 -2.6812 -3.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 -2.9345 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -2.5303 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 -1.8718 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -1.7105 -4.2301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -3.5973 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6069 -3.4150 -3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2053 -2.5283 -4.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8791 -2.3510 -5.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9725 -3.0337 -5.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4484 -3.9382 -4.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7764 -4.1632 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2534 -5.1318 -2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6444 -5.9258 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1213 -6.8944 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4727 -7.1019 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9131 -7.9972 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0028 -8.7155 0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6978 -8.5637 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2744 -7.6447 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2178 -8.1883 2.2527 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 1.8777 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -1.7031 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 2.0443 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 3.1814 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 0.0845 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -1.4796 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -2.9954 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 -2.7271 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -1.5574 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2425 -4.1845 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5236 -1.6219 -6.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3447 -4.4910 -5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5840 -9.1554 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8230 -7.5017 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4189 -7.6692 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5295 -8.8414 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > (118) 8p > (118) PMID_16483772 > (118) 2006 > (118) .012 > (118) HER2 > (118) 1 > (118) HER2-P176 $$$$ Structure134 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 53 56 0 0 0 0 0 0 0 0999 V2000 -0.3370 1.1888 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 1.6734 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 0.9088 -2.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -0.3367 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -0.8196 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.0574 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 2.8911 -2.7350 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -1.1692 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1483 -0.8708 -1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 -1.5414 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3983 -1.2996 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5852 -1.9809 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6947 -2.9070 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6113 -3.1479 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -2.4706 -2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -0.1412 0.5317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -3.5973 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6919 -3.9213 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 -3.6867 0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0305 -3.9939 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2220 -4.5426 1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7200 -4.8129 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 -4.5132 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4563 -4.7875 -2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 -5.0124 -3.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3603 -5.2868 -4.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6267 -4.9970 -6.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0855 -5.2498 -7.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2768 -5.7947 -7.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0609 -6.1094 -6.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6282 -5.8591 -5.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2967 -4.9360 -8.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7468 -5.1861 -9.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8912 -4.8457 -10.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8403 -5.6851 -9.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 1.7861 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.2857 -3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.7934 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 -0.4356 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -2.2265 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -0.9416 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4274 -1.7928 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -3.8681 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -2.6583 -3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1716 -3.8482 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6607 -3.7889 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6972 -5.2622 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0299 -6.5536 -6.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2478 -6.1060 -4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4220 -4.5368 -8.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6838 -3.7756 -10.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4181 -5.1179 -11.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9528 -5.3974 -10.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > (119) 8q > (119) PMID_16483772 > (119) 2006 > (119) .059 > (119) HER2 > (119) 1 > (119) HER2-P177 $$$$ Structure135 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 51 0 0 0 0 0 0 0 0999 V2000 -0.0319 1.3785 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.0057 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -0.6330 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 0.1003 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 1.4713 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.1100 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -0.7102 0.2883 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.5945 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -0.9803 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -1.6239 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -2.0266 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 -2.6802 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6790 -2.9337 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -2.5301 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0992 -1.8724 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -1.7098 -4.2303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6085 -3.4134 -3.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -2.5273 -4.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8806 -2.3494 -5.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9740 -3.0313 -5.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4500 -3.9358 -4.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7777 -4.1609 -3.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 -5.1288 -2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -5.9222 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1235 -6.8901 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5172 -7.1368 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0444 -8.0315 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4475 -8.6855 0.2459 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2301 -7.6401 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5001 -8.4448 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5783 -9.5233 2.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 1.8772 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -1.7039 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 2.0438 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 3.1810 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 0.0835 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 -1.4806 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 -2.9940 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 -2.7273 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -1.5587 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2434 -4.1831 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -1.6205 -6.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3465 -4.4885 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8690 -7.6015 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3207 -8.7664 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9888 -7.5995 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1876 -9.8414 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > (120) 8r > (120) PMID_16483772 > (120) 2006 > (120) .16 > (120) HER2 > (120) 1 > (120) HER2-P178 $$$$ Structure136 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 49 52 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3789 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.0061 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.6327 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 0.1006 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 1.4716 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 2.1103 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -0.7098 0.2889 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -0.5942 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -0.9801 -1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -1.6238 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -2.0266 -2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 -2.6806 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 -2.9344 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -2.5308 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -1.8723 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -1.7093 -4.2302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -3.5973 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -3.4148 -3.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 -2.5284 -4.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8802 -2.3509 -5.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9732 -3.0334 -5.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4492 -3.9382 -4.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 -4.1630 -3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2540 -5.1316 -2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6450 -5.9256 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1218 -6.8941 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5554 -7.1913 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2758 -8.1463 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3182 -8.4759 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2265 -7.6827 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9697 -8.7500 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 -7.9932 3.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 1.8775 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -1.7036 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 2.0440 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 3.1813 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 0.0838 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -1.4804 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 -2.9945 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 -2.7280 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -1.5583 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2424 -4.1845 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5246 -1.6218 -6.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3454 -4.4912 -5.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0780 -9.2128 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9024 -7.6914 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8929 -8.7343 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3266 -9.7796 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4696 -8.3256 4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > (121) 8s > (121) PMID_16483772 > (121) 2006 > (121) .047 > (121) HER2 > (121) 1 > (121) HER2-P179 $$$$ acrylamide-substituted 4-anilinoquinazoline 27 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 58 61 0 0 0 0 0 0 0 0999 V2000 1.5681 0.3489 2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 0.3057 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -1.3059 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.7714 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -1.3525 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 -2.4426 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -2.9658 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 -2.4144 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 0.8393 2.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 -0.7306 0.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.9179 3.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 1.9486 4.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 3.9090 5.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 2.8922 4.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 2.0283 4.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 3.0484 5.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 3.9890 5.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 3.1585 5.6383 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -3.0297 0.9653 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -4.3642 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -5.0484 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -4.9932 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -6.3188 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -7.1780 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -9.2733 1.7634 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3361 -10.6211 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -10.7177 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -9.2368 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -8.4625 1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -8.5580 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -8.5023 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -7.9545 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 0.7438 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.9523 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -3.8199 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -2.8295 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 0.6026 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 4.6428 5.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 2.8306 4.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 1.2938 3.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 4.7853 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -2.4764 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 -4.3788 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -6.7793 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -7.3546 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -6.6697 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -9.4420 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 -10.6057 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -11.4436 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -11.3367 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 -11.0950 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -8.9720 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -9.0610 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -7.5455 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -9.1035 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -6.9354 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -8.5635 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -7.9468 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > (19) 4-anilinoquinazoline deriv. 27 > (19) HER-2 (erbB-2) > (19) 2921 > (19) 1 > (19) HER2-P17 $$$$ Structure137 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 54 0 0 0 0 0 0 0 0999 V2000 -0.3384 1.1858 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 1.6712 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.9073 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.3383 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -0.8220 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.0604 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.8889 -2.7334 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.1700 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.8713 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.5412 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3983 -1.2992 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 -1.9801 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -2.9062 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -3.1474 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -2.4701 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -0.1407 0.5316 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -3.9198 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -3.6852 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0317 -3.9924 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2232 -4.5408 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7210 -4.8110 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 -4.5112 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4573 -4.7854 -2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 -5.0103 -3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 -5.2845 -4.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6168 -4.9892 -6.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0385 -5.2263 -7.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -5.7944 -7.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -6.1190 -6.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6271 -5.8555 -5.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -4.8737 -8.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8205 -5.2195 -9.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.7826 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.2847 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.7957 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.4392 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -2.2275 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -0.9420 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -1.7917 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -3.8673 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.6582 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -3.8471 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6618 -3.7878 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6982 -5.2603 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6134 -5.9844 -8.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 -6.5635 -6.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2320 -6.0949 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2195 -5.4252 -8.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9505 -3.8035 -8.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3100 -5.0199 -10.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > (122) 8t > (122) PMID_16483772 > (122) 2006 > (122) .013 > (122) HER2 > (122) 1 > (122) HER2-P180 $$$$ Structure138 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 -0.3384 1.1858 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 1.6712 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.9073 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.3383 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -0.8220 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.0604 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.8889 -2.7334 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.1700 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.8713 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.5412 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3983 -1.2992 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 -1.9801 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -2.9062 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -3.1474 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -2.4701 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -0.1407 0.5316 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -3.9198 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -3.6852 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0317 -3.9924 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2232 -4.5408 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7210 -4.8110 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 -4.5112 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4573 -4.7854 -2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 -5.0103 -3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 -5.2845 -4.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6168 -4.9892 -6.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0385 -5.2263 -7.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -5.7944 -7.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -6.1190 -6.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6271 -5.8555 -5.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -4.8737 -8.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2194 -5.9753 -8.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.7826 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.2847 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.7957 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.4392 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -2.2275 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -0.9420 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -1.7917 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -3.8673 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.6582 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -3.8471 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6618 -3.7878 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6982 -5.2603 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6134 -5.9844 -8.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 -6.5635 -6.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2320 -6.0949 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 -3.9660 -8.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7741 -4.7091 -9.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -5.7630 -9.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7128 -6.8427 -8.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > (123) 8u > (123) PMID_16483772 > (123) 2006 > (123) .038 > (123) HER2 > (123) 1 > (123) HER2-P181 $$$$ Structure139 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 62 0 0 0 0 0 0 0 0999 V2000 -0.3384 1.1858 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 1.6712 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.9073 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.3383 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -0.8220 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.0604 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.8889 -2.7334 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.1700 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.8713 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.5412 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3983 -1.2992 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 -1.9801 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -2.9062 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -3.1474 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -2.4701 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -0.1407 0.5316 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -3.9198 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -3.6852 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0317 -3.9924 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2232 -4.5408 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7210 -4.8110 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 -4.5112 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4573 -4.7854 -2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 -5.0103 -3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 -5.2845 -4.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6168 -4.9892 -6.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0385 -5.2263 -7.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -5.7944 -7.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -6.1190 -6.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6271 -5.8555 -5.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -4.8737 -8.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2220 -5.9723 -8.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3311 -5.8785 -9.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -6.8892 -9.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -6.7873 -11.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3033 -4.8822 -10.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.7826 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.2847 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.7957 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.4392 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -2.2275 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -0.9420 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -1.7917 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -3.8673 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.6582 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -3.8471 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6618 -3.7878 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6982 -5.2603 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6134 -5.9844 -8.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 -6.5635 -6.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2320 -6.0949 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 -3.9660 -8.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7741 -4.7091 -9.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2442 -6.7671 -8.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 -7.6840 -9.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -5.9249 -10.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0330 -6.6680 -11.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 -7.6931 -11.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > (124) 8v > (124) PMID_16483772 > (124) 2006 > (124) .069 > (124) HER2 > (124) 1 > (124) HER2-P182 $$$$ Structure140 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 71 0 0 0 0 0 0 0 0999 V2000 -0.3384 1.1858 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 1.6712 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 0.9073 -2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.3383 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -0.8220 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.0604 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 2.8889 -2.7334 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.1700 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.8713 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -1.5412 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3983 -1.2992 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 -1.9801 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -2.9062 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -3.1474 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -2.4701 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -0.1407 0.5316 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8975 -3.5961 -2.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -3.9198 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -3.6852 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0317 -3.9924 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2232 -4.5408 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7210 -4.8110 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9607 -4.5112 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4573 -4.7854 -2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8644 -5.0103 -3.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 -5.2845 -4.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6168 -4.9892 -6.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0385 -5.2263 -7.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -5.7944 -7.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -6.1190 -6.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6271 -5.8555 -5.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -4.8737 -8.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2220 -5.9723 -8.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3311 -5.8785 -9.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 -6.8892 -9.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -6.7873 -11.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3033 -4.8822 -10.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 -8.0587 -11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -7.9326 -12.4383 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -9.5146 -12.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -6.8835 -12.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -7.9070 -13.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.7826 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.2847 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.7957 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.4392 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -2.2275 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -0.9420 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4275 -1.7917 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -3.8673 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.6582 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -3.8471 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6618 -3.7878 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6982 -5.2603 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6134 -5.9844 -8.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0614 -6.5635 -6.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2320 -6.0949 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 -3.9660 -8.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7741 -4.7091 -9.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2442 -6.7671 -8.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 -7.6840 -9.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -5.9249 -10.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0330 -6.6680 -11.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 -8.9211 -11.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 -8.1780 -10.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -9.5911 -11.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 -9.5692 -13.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -10.3341 -12.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 2 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > (125) 8w > (125) PMID_16483772 > (125) 2006 > (125) .009 > (125) HER2 > (125) 1 > (125) HER2-P183 $$$$ Structure142 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 58 0 0 0 0 0 0 0 0999 V2000 0.8496 0.1906 1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -1.2198 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -1.5064 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.9438 -0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 0.5051 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.7716 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -1.2466 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -0.4447 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4156 -0.7601 -3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 -0.0111 -3.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 -0.1769 -4.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5480 0.5310 -4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2979 0.3799 -5.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8565 -0.4909 -6.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6447 -1.2031 -6.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 -1.0358 -5.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5499 -0.6732 -7.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1109 -1.4956 -8.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 -2.1815 -8.7649 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -2.0755 -7.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -2.7972 -7.5682 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -3.7430 -8.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 -4.4922 -9.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -5.4265 -10.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -5.6148 -10.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -4.8684 -9.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -3.9380 -8.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 -6.5277 -11.4098 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 -6.3638 -10.8899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 1.3756 -3.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 2.0683 -3.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -1.7226 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -1.5850 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 -2.5836 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -1.0483 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 0.8963 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 0.9954 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 1.8467 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.3267 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -2.3119 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 -0.9774 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 0.6206 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -0.7139 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -1.8253 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -0.4908 -4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2195 0.9294 -5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -1.5766 -5.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -1.6184 -9.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 -2.6486 -6.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 -4.3448 -8.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -5.0165 -10.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -3.3564 -8.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0069 1.3457 -4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 2.6799 -4.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 2.7076 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > (127) 1 > (127) PMID_12270171 > (127) 2002 > (127) 1.604 > (127) HER2 > (127) 1 > (127) HER2-P185 $$$$ Structure146 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 62 0 0 0 0 0 0 0 0999 V2000 0.9692 2.2881 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.8801 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 0.1725 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 0.7309 -0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 2.1775 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 2.8650 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 0.0390 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 0.7983 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 0.0777 -3.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 0.7870 -3.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1388 0.2761 -4.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -0.8674 -5.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3624 -1.3979 -6.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5183 -0.7415 -6.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 0.4291 -6.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2805 0.9326 -5.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 -2.5187 -7.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6063 -2.9934 -8.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 -2.4149 -8.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1831 -1.3028 -8.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 2.1028 -4.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0460 2.3729 -4.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5221 3.5480 -3.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8238 3.8145 -3.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8426 1.6448 -5.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3141 -0.7094 -8.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8929 -1.2159 -9.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0926 -1.7839 -10.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 -2.2838 -11.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0397 -2.2181 -12.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8387 -1.6524 -11.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2682 -1.1463 -9.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5994 -2.7071 -13.1354 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6676 -2.9946 -13.0601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 0.6833 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 0.5094 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.8942 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 0.3247 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 2.5744 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 2.3618 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 3.9299 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 2.7260 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.9740 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -0.0023 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 1.8114 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 0.8397 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 -0.9353 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 0.0364 -3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -1.3606 -4.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8513 0.9352 -6.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 -3.8973 -8.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 2.7193 -4.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8147 4.1944 -3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1734 4.6775 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5311 3.1681 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7076 0.0589 -8.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0226 -1.8353 -10.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9086 -1.6026 -11.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8922 -0.7052 -9.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > (131) 3 > (131) PMID_12270171 > (131) 2002 > (131) .529 > (131) HER2 > (131) 1 > (131) HER2-P189 $$$$ 4-anilinoquinazoline deriv. 23 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 0.2866 0.5175 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 0.4243 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -1.5812 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.8891 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -1.5992 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9693 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -3.6465 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9733 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 1.1135 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -0.8777 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 1.2467 -0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 2.6429 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 4.7299 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 3.3506 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 3.3259 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 4.7066 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 5.4075 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 5.6383 0.7137 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -3.6870 0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -3.1308 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -2.0419 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -3.8406 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 -5.1898 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5609 -4.1804 -2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -6.0469 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -6.2884 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -4.4029 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 -5.0112 -1.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4684 -5.4269 -3.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 -3.2917 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 0.9585 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -1.0804 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -4.7189 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -3.5106 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 0.7904 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 5.2801 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 2.8223 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 2.7790 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 6.4863 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -4.5850 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -5.7426 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -5.7454 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5708 -3.7825 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 -3.4737 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -5.3945 -3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -6.9990 -3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -6.9833 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -6.7084 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 -3.4466 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 -5.0677 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3290 -3.8129 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 -2.3247 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 30 2 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > (20) 4-anilinoquinazoline deriv. 23 > (20) HER-2 (erbB-2) > (20) 458 > (20) 1 > (20) HER2-P18 $$$$ Structure147 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 64 0 0 0 0 0 0 0 0999 V2000 2.4654 -7.1929 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -7.5506 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -6.5086 -2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -6.4163 -2.8535 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -6.0481 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -7.0947 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -5.4662 -3.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 -5.2080 -3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 -4.2185 -4.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 -3.9772 -4.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 -3.1151 -5.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 -2.5231 -6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 -1.6311 -7.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -1.3524 -7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7121 -1.9662 -6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -2.8333 -5.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -1.0476 -8.6003 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -0.2120 -9.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4907 0.1218 -9.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3903 -0.4527 -8.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0157 -3.4468 -4.8972 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3064 -3.6889 -5.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1550 -4.4361 -4.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4288 -4.6751 -4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7695 -3.2894 -6.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7366 -0.1507 -8.7065 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5610 -0.7588 -9.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7590 -0.1598 -10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5721 -0.7627 -10.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1917 -1.9634 -11.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9974 -2.5616 -11.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1851 -1.9656 -10.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9871 -2.5510 -12.4645 F 0 0 0 0 0 0 0 0 0 0 0 0 15.0701 -0.0151 -11.4253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9563 1.0392 -10.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 1.7671 -11.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -8.5306 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -7.5815 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -6.8073 -3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -5.5388 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 -6.0106 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 -5.0709 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -6.7959 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -8.0614 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 -5.8831 -4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -4.5284 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 -4.7911 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -6.1458 -4.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -4.6353 -5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3533 -3.2806 -4.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 -2.7447 -6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7714 -1.7557 -6.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4378 0.2315 -10.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6664 -3.6977 -4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7438 -4.7909 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 -5.2239 -3.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 -4.3204 -5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.4832 -8.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0551 0.7764 -9.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7028 -3.4974 -11.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2539 -2.4330 -9.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 35 36 3 0 0 0 0 M END > (132) 7 > (132) PMID_12270171 > (132) 2002 > (132) 1.692 > (132) HER2 > (132) 1 > (132) HER2-P190 $$$$ Structure148 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 56 58 0 0 0 0 0 0 0 0999 V2000 3.0281 0.4250 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -0.8954 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -1.2029 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.1899 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 1.1418 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 1.4357 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -0.4764 -1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 0.4445 -2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 1.7903 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 2.1590 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 0.7174 3.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 1.7521 4.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 1.9892 5.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 3.0103 6.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 3.2532 7.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 3.2964 8.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 3.7638 9.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 2.4897 3.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 1.9860 8.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -1.8804 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -3.2037 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -4.1692 3.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 3.4712 -0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 4.0103 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 5.3847 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 5.9151 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 5.0762 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 3.7057 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 3.1721 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0966 5.5963 0.5619 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 7.6330 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 2.7760 -2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 3.5579 -3.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -2.2228 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 2.4503 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 0.1625 -3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 0.1754 4.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 1.3342 6.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 3.6653 5.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 4.2031 8.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 2.4470 8.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 3.0860 10.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 3.7862 10.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 4.7658 9.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 1.6956 7.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 2.0462 8.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 1.2439 8.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -3.2224 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -3.5066 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -4.1506 4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -3.8663 3.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -5.1786 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 4.0193 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 6.0384 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5134 3.0536 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.1030 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 32 33 3 0 0 0 0 M END > (133) 4 > (133) PMID_12270171 > (133) 2002 > (133) 1.229 > (133) HER2 > (133) 1 > (133) HER2-P191 $$$$ Structure149 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 52 0 0 0 0 0 0 0 0999 V2000 -0.1234 1.5894 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 0.4408 -1.4971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 0.0339 -2.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 0.7340 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.8428 -1.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 2.2980 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 1.7841 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 0.7358 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -0.0656 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 2.9120 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 4.1227 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 4.0811 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 5.4558 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 6.0777 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 5.2965 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 3.9111 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 3.3159 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 7.4659 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 7.4737 0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 6.1667 0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 5.7876 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 5.5518 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 4.2912 2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.0748 3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 5.1221 4.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 6.3823 3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4107 6.5958 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.8427 4.1990 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.4025 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 0.5855 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -0.9617 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 2.5941 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 3.1833 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 3.8514 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 4.9385 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 4.4407 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 3.8240 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 6.0467 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 3.3069 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 2.2412 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 8.3324 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 4.8748 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 6.5890 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 3.4750 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0247 4.9546 5.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2106 7.1994 4.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 7.5807 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > (134) 1d > (134) PMID_17368025 > (134) 2007 > (134) .088 > (134) HER2 > (134) 1 > (134) HER2-P192 $$$$ Structure150 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 58 0 0 0 0 0 0 0 0999 V2000 -0.1237 1.5900 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.4416 -1.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.0345 -2.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 0.7342 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 1.8428 -1.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.2982 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 1.7851 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 0.7371 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -0.0644 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 2.9129 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 4.1125 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 4.0811 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 5.4558 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 6.0777 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 5.2965 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 3.9111 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 3.3159 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 7.4659 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 7.4737 0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 6.1667 0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 5.7876 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 5.5518 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 4.2912 2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.0748 3.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 5.1221 4.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 6.3823 3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4107 6.5958 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.8427 4.1990 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 5.2351 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 6.4634 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 6.2049 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 0.4025 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.5871 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -0.9603 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 2.6271 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 3.1243 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 4.3603 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 3.8239 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 6.0467 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 3.3069 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 2.2412 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 8.3324 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 4.8748 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0473 6.5890 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 3.4750 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0247 4.9546 5.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2106 7.1994 4.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 7.5807 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 4.9654 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 5.4626 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 7.3194 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 6.6798 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 6.9425 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 30 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > (135) 1e > (135) PMID_17368025 > (135) 2007 > (135) .047 > (135) HER2 > (135) 1 > (135) HER2-P193 $$$$ Structure151 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 61 0 0 0 0 0 0 0 0999 V2000 0.3962 2.1361 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 0.9879 1.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 0.8740 1.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 1.8372 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 2.9493 0.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 3.1386 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 2.0136 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 0.7754 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 0.1794 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 3.0230 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 4.0583 0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 4.3011 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 5.3372 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 6.6501 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 7.6797 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 7.3659 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 6.0327 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 5.0377 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 9.1357 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 9.6080 -0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 8.5587 -0.9499 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 8.7090 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 8.8052 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0206 7.6593 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 7.7480 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 8.9848 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 10.1297 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 10.0404 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 6.6283 2.7031 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 5.2166 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 6.3655 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 6.8036 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 3.5153 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.7292 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 0.3654 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.7907 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 3.4837 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 2.5243 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 4.4000 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 6.8809 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 5.7862 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 4.0067 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 9.7178 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 7.8453 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 9.6150 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 6.6950 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 9.0552 3.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 11.0947 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 10.9355 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 5.5325 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 4.9416 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 7.1931 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 6.0224 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 7.5320 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 2.5542 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 4.2081 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 3.3809 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > (136) 1f > (136) PMID_17368025 > (136) 2007 > (136) .11 > (136) HER2 > (136) 1 > (136) HER2-P194 $$$$ Structure152 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 62 0 0 0 0 0 0 0 0999 V2000 0.0763 1.7966 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 0.5906 -1.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 0.3562 -2.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 1.2648 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.4314 -1.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 2.7346 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 1.7945 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 0.5700 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -0.1404 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 2.9020 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 2.9278 1.9967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 3.9519 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 4.8157 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 6.1816 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 7.0379 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 6.4984 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 5.1165 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 4.2918 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 8.4885 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 8.7507 -0.2997 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 7.5611 -0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 7.4649 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 7.4626 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 6.2677 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 6.2659 3.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 7.4617 3.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8928 8.6558 3.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4644 8.6559 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 5.0982 3.8631 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 4.1975 2.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 3.8443 4.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.3808 4.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 1.8133 2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 1.0636 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 0.2429 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -1.1304 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 3.8570 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 2.7287 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 4.2085 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 6.5861 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 4.6971 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 3.2214 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 9.2150 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 6.5421 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1218 8.3178 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 5.3354 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 7.4615 4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 9.5888 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 9.5894 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 4.7356 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 4.8080 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 4.4970 4.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 3.9026 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 2.3489 4.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 1.8480 4.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 1.5221 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 0.9627 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > (137) 1g > (137) PMID_17368025 > (137) 2007 > (137) .36 > (137) HER2 > (137) 1 > (137) HER2-P195 $$$$ Structure153 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 3.0175 6.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 2.2912 6.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > (138) 1h > (138) PMID_17368025 > (138) 2007 > (138) .063 > (138) HER2 > (138) 1 > (138) HER2-P196 $$$$ Structure154 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 63 68 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 3.0172 6.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 3.8737 6.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 2.0609 7.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 2.0989 7.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > (139) 1i > (139) PMID_17368025 > (139) 2007 > (139) .11 > (139) HER2 > (139) 1 > (139) HER2-P197 $$$$ Structure156 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 64 69 0 0 0 0 0 0 0 0999 V2000 0.0936 1.7860 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 0.5870 -1.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.3437 -2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.2377 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.3975 -1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.7082 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.7951 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5843 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.1291 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9002 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 2.9105 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 3.9181 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 4.7632 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 6.1325 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 6.9700 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 6.4085 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 5.0236 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.2173 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 8.4180 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 8.6585 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 7.4564 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 7.3355 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 7.3122 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 6.1089 2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 6.0879 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 7.2727 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 8.4751 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 8.4944 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 4.9120 4.0925 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 4.1741 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 4.2087 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 3.0226 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.7215 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.7589 2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 3.0172 6.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 3.8769 6.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 2.0570 7.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.0298 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 0.2682 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -1.1107 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 3.8581 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 2.7341 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.1824 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 6.5539 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 4.5873 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 3.1446 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 9.1580 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 6.4120 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 8.1858 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 5.1853 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 7.2575 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 9.3996 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 9.4344 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 5.0092 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 4.2530 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 4.1437 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.1399 4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1080 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.6174 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 0.8757 4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.8492 3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.8399 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 1.3694 6.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 2.0535 7.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > (140) 1k > (140) PMID_17368025 > (140) 2007 > (140) .31 > (140) HER2 > (140) 1 > (140) HER2-P198 $$$$ Structure157 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 64 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 5.1386 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 5.8863 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 5.0519 -3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 3.7753 -3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 3.0275 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4915 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 4.9471 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 5.7437 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 6.8203 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 6.1018 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 4.8994 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 3.1702 -4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 3.9667 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 2.0935 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 2.8121 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > (141) 1l > (141) PMID_17368025 > (141) 2007 > (141) .081 > (141) HER2 > (141) 1 > (141) HER2-P199 $$$$ butynamide-substituted 4-anilinoquinazoline 10h MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 50 53 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9657 -3.7755 3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9672 -2.8915 3.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7879 -4.1686 2.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8049 -5.0655 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -4.2945 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1481 -3.6484 4.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -3.1868 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -4.6079 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5239 -2.5507 4.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 -2.0303 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0977 -3.3445 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6615 -4.7514 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5365 -5.9186 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2692 -5.4184 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > (21) 4-anilinoquinazoline deriv. 10h > (21) HER-2 (erbB-2) > (21) 53 > (21) 1 > (21) HER2-P19 $$$$ butynamide-substituted 4-anilinoquinazoline 10l MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 41 43 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5700 -4.3165 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8560 -4.9192 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4969 -4.2598 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3029 -5.0839 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7493 -5.8736 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > (3) 4-anilinoquinazoline deriv. 10l > (3) HER-2 (erbB-2) > (3) 33 > (3) 1 > (3) HER2-P1 $$$$ Structure158 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 67 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 5.1386 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 5.8863 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 5.0519 -3.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 3.7753 -3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 3.0275 -2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 5.7661 -4.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4915 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 4.9471 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1233 5.7437 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 6.8203 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 6.1018 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 3.1702 -4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 3.9667 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 2.0935 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 2.8121 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 6.0281 -4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 5.1260 -5.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 6.6743 -4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > (142) 1m > (142) PMID_17368025 > (142) 2007 > (142) .12 > (142) HER2 > (142) 1 > (142) HER2-P200 $$$$ Structure159 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 58 63 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 3.2616 -1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 4.0982 -3.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 5.3626 -3.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 6.0359 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 5.2898 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 3.6059 -4.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4915 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 2.2573 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 3.2047 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 5.8544 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 6.0588 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 7.0568 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 5.4106 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 5.6884 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > (143) 1n > (143) PMID_17368025 > (143) 2007 > (143) .2 > (143) HER2 > (143) 1 > (143) HER2-P201 $$$$ Structure160 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 64 69 0 0 0 0 0 0 0 0999 V2000 0.1155 1.3512 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -0.0266 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -0.6902 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -0.0084 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 1.3195 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 2.0244 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 1.7692 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 0.6223 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -0.4522 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 3.1907 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 3.8338 -0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 3.4006 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 4.0502 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 5.3046 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 5.9470 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 5.3087 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 4.0432 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 3.4289 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 7.2361 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 7.3232 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 6.1651 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5222 5.9075 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5908 6.4129 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 5.5778 3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 6.0425 4.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 7.3435 5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0547 8.1771 4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 7.7104 2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 5.2270 5.8307 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 5.1338 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 5.8500 -2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 3.5816 -3.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 2.9547 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 4.9501 -3.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 6.5247 -4.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 5.3686 -4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 4.4002 -5.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -0.5395 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 0.5933 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.4823 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 3.1946 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 3.7377 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 3.9173 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 5.7860 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 3.5487 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 2.4478 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 7.9841 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7197 4.8356 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2681 6.4222 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 4.5632 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 7.7071 6.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3676 9.1921 4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2604 8.3623 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 4.9804 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 5.7415 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 6.7612 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 6.0969 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 3.6105 -3.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 2.9930 -3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 1.9820 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 2.8317 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 3.4429 -5.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 4.2600 -4.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 4.7971 -6.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > (144) 1o > (144) PMID_17368025 > (144) 2007 > (144) .61 > (144) HER2 > (144) 1 > (144) HER2-P202 $$$$ Structure162 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 0.4573 1.8701 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 0.5445 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 0.1977 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 1.1160 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 2.3972 -0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 2.8110 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 1.9601 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 0.6694 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -0.1664 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 3.2116 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 4.0308 1.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 4.1456 -0.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 5.0866 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 6.2037 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 7.1396 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 6.9321 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 5.7965 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 4.8936 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 8.3964 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 8.8621 -2.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 7.9967 -1.5581 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 8.1950 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 8.9720 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 8.3036 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 9.0178 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 10.4009 2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 11.0673 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 10.3531 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 8.3654 3.7240 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 5.3414 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 6.2636 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 5.9796 3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 4.9705 4.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 3.8257 3.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 3.3667 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 5.5925 5.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 0.8271 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.3856 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -1.2317 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 3.7792 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 2.9414 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 4.4311 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 6.3540 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 5.6320 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 4.0159 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 8.8577 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 7.2260 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 8.7496 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 7.2246 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 10.9589 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 12.1463 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 10.8747 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 5.7310 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 5.3327 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 6.0702 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 7.3054 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 6.9071 3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 5.6196 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 4.1199 3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 2.9990 4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 3.6427 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 2.2853 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 6.3908 5.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 4.8423 5.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 6.0060 4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (146) 1q > (146) PMID_17368025 > (146) 2007 > (146) .12 > (146) HER2 > (146) 1 > (146) HER2-P204 $$$$ Structure163 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 73 0 0 0 0 0 0 0 0999 V2000 -0.1388 1.3523 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 0.0204 -0.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -0.5474 -1.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 0.1779 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 1.4624 -1.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 2.0772 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.6788 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 0.5235 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -0.4673 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 3.0241 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 2.9908 1.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 3.4104 -0.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 4.0897 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 5.4357 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 6.1072 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 5.4045 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 4.0468 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 3.4041 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 7.4851 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 7.5596 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 6.3086 -1.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1854 6.0112 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 6.2257 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 5.1828 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3146 5.3802 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 6.6225 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7812 7.6641 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 7.4644 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 4.3614 2.9275 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 2.0809 2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 2.4760 3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 2.4783 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 3.5678 1.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 3.4307 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 2.6207 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 5.0331 2.0717 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8006 5.6414 0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1530 4.7116 3.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 5.9172 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -0.2795 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.4319 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -1.4818 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 3.2593 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 3.7865 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 3.8761 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 5.9661 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 3.5027 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 2.3513 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 8.2980 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3381 4.9743 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 6.6715 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 4.2142 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2222 6.7777 3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 8.6333 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2374 8.2788 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 1.0881 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 2.0255 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 1.7689 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 3.4747 3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8011 1.5326 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 2.6042 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0695 2.9257 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 4.4230 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 2.8301 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 1.5566 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 6.0238 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 6.9042 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 5.3548 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > (147) 1r > (147) PMID_17368025 > (147) 2007 > (147) .12 > (147) HER2 > (147) 1 > (147) HER2-P205 $$$$ Structure164 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 5.1267 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 6.0371 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 5.6622 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 4.4973 -3.8613 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 3.5813 -3.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 2.9847 -2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 6.4180 -3.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4915 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 4.9338 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 5.6240 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 7.0774 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 5.8995 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 4.2549 -4.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 2.7823 -4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 4.1311 -3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 2.0169 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 2.8477 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > (148) 1s > (148) PMID_17368025 > (148) 2007 > (148) .075 > (148) HER2 > (148) 1 > (148) HER2-P206 $$$$ Structure165 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 63 68 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6174 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0944 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4149 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0814 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.5853 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4578 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 3.8620 -1.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 5.1486 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 6.1080 -1.9409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5631 5.5864 -3.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 4.6439 -3.7469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 3.2308 -3.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 3.0529 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 7.3310 -1.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -1.4915 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 3.6753 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 4.9627 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 5.5757 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 6.3008 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 5.0921 -3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 6.4198 -4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 4.7585 -4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 2.8587 -4.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 2.6412 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 2.0048 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 3.3276 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 8.0207 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > (149) 1t > (149) PMID_17368025 > (149) 2007 > (149) .016 > (149) HER2 > (149) 1 > (149) HER2-P207 $$$$ Structure167 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 61 66 0 0 0 0 0 0 0 0999 V2000 -0.0008 1.3741 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.0044 -0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.6175 -0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.0943 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.4148 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 2.0813 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 1.7495 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 0.5853 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.4579 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.1477 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 3.8618 -1.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.4509 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 4.1275 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 5.4114 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 6.0807 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 5.4391 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 4.1434 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 3.5029 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 7.4037 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 7.5055 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 6.3254 0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 6.0756 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 6.5117 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0623 5.6173 3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 6.0184 4.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 7.3152 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 8.2082 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 7.8051 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 5.1448 5.5564 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 3.2851 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 4.0048 -3.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 5.4511 -3.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 6.3860 -3.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 5.9119 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 5.3042 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 3.4033 -4.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.4048 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.5237 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -1.4915 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.1015 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 3.6754 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 3.9440 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 5.8952 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 3.6462 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.4985 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 8.1628 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 5.0112 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0216 6.6387 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 4.6059 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 7.6292 5.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 9.2200 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 8.5034 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 2.2189 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 3.4438 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 5.6663 -4.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 5.6563 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 6.5288 -3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 5.1630 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 6.7535 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 5.6370 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 5.5683 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > (151) 1v > (151) PMID_17368025 > (151) 2007 > (151) .076 > (151) HER2 > (151) 1 > (151) HER2-P209 $$$$ crotonamide-substituted 4-anilinoquinazoline 16a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 47 49 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -4.0268 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3528 -2.8572 3.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 -4.1672 3.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2213 -5.0722 3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4711 -3.4615 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -5.0148 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1747 -2.3789 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 -2.9902 4.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4634 -2.2304 3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9634 -6.0557 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4769 -5.1582 4.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0746 -4.6741 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > (22) 4-anilinoquinazoline deriv. 16a > (22) HER-2 (erbB-2) > (22) 301 > (22) 1 > (22) HER2-P20 $$$$ Structure169 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 70 0 0 0 0 0 0 0 0999 V2000 -0.1284 1.5247 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 0.1991 0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -0.4363 1.2528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.2223 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 1.4998 0.7907 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 2.1752 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 1.9217 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 0.8153 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -0.2134 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8809 3.2875 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 3.2890 -1.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 3.4992 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 4.1991 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 5.5747 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 6.2665 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 5.5539 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 4.1662 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 3.5024 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 7.6763 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 7.7584 0.7432 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 6.4825 0.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2472 6.1851 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 5.9630 2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 4.6937 2.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9489 4.4900 4.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 5.5585 4.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4218 6.8272 4.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0649 7.0285 2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 3.2495 4.5796 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 4.4642 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 4.3932 -3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 4.5926 -4.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 3.3189 -4.7039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 2.3374 -3.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 2.9894 -2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 0.7709 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -0.2862 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -1.2052 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 3.5345 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 4.0273 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 3.9443 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 6.1126 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 3.6144 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 2.4262 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 8.5041 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 5.2865 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 7.0229 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 3.8609 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6497 5.4008 5.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 7.6610 4.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 8.0201 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 4.6161 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 5.3075 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 3.4177 -3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 5.1760 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 5.1208 -5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 5.2063 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 2.9155 -5.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 1.8444 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.5888 -3.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 3.9134 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 2.3107 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0087 0.4703 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 0.0517 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 1.7586 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 30 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > (153) 14 > (153) PMID_17368025 > (153) 2007 > (153) .074 > (153) HER2 > (153) 1 > (153) HER2-P211 $$$$ Structure170 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0957 1.6023 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 0.3247 0.8474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.2390 0.9597 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 0.4374 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 1.6682 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 2.2760 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.9455 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 0.8448 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -0.1300 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 3.5513 -0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 4.2897 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 5.6775 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 6.4050 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 5.7498 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 4.3660 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 3.6355 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 6.4622 -1.3213 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 8.1401 -0.9175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 0.7505 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 1.6823 0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -0.3690 1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 -1.7331 2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 -0.3917 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 3.1907 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 3.2468 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -0.0166 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.0983 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 3.9359 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 6.1881 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 3.8573 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 2.5562 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 -2.5415 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5627 -1.8633 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 -1.7501 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 0.4168 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 -0.2615 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 4.1319 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 3.0282 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 2.3720 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 3.4092 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 4.0655 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > (154) 5a > (154) PMID_16111887 > (154) 2005 > (154) 2.8 > (154) HER2 > (154) 1 > (154) HER2-P212 $$$$ Structure171 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 41 43 0 0 0 0 0 0 0 0999 V2000 -0.0949 1.5992 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 0.3211 0.8458 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.2448 0.9574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 0.4302 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 1.6617 0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 2.2716 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 1.9442 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 0.8440 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.1321 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 3.5478 -0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 4.2836 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 5.6716 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 6.3960 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 5.7393 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 4.3571 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 3.6276 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 8.2861 -0.9120 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 0.7517 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 1.6848 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -0.3675 1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -1.7295 2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5947 -0.3882 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 3.1920 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 3.2466 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 -0.0255 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -1.1004 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 3.9343 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 6.1844 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 6.3072 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 3.8474 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 2.5483 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -2.5378 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 -1.8613 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 -1.7451 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 0.4201 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 -0.2564 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 3.0288 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 2.3743 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 4.1340 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 3.4098 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 4.0642 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > (155) 5b > (155) PMID_16111887 > (155) 2005 > (155) 3 > (155) HER2 > (155) 1 > (155) HER2-P213 $$$$ Structure172 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 44 47 0 0 0 0 0 0 0 0999 V2000 -0.0934 1.5959 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 0.3127 0.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.2598 0.9137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 0.4139 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 1.6502 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 2.2664 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 1.9471 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.8455 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -0.1376 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 3.5473 -0.5902 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 4.2849 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 5.6647 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 6.3943 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 5.7149 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 4.3222 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 3.6217 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 0.7584 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 1.6977 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -0.3628 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 -1.7228 2.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 -0.3781 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.2155 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 3.2564 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 7.8190 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 7.9394 -1.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 6.6759 -1.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.0470 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -1.1089 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 3.9369 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 6.1769 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 3.7958 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 2.5420 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -1.8656 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0945 -1.7343 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 -2.5265 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 0.4255 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -0.2353 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 3.0514 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 2.4034 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 4.1625 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 3.4205 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 4.0685 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 8.6291 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4596 6.5062 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 M END > (156) 5c > (156) PMID_16111887 > (156) 2005 > (156) 3.3 > (156) HER2 > (156) 1 > (156) HER2-P214 $$$$ Structure173 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 61 0 0 0 0 0 0 0 0999 V2000 -0.0941 1.5983 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 0.3164 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -0.2533 0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 0.4217 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.6566 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 2.2704 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.9467 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.8447 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.1360 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 3.5498 -0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 4.2887 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 0.7547 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 1.6916 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -0.3665 1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0092 -1.7291 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5791 -0.3848 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 3.2094 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 3.2538 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 5.6684 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 6.3994 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 5.7214 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 4.3287 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.6269 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 7.8245 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 7.9463 -1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 6.6835 -1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 6.4288 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 6.3328 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 5.1099 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4367 5.0219 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 6.1567 2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 7.3794 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 7.4667 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -0.0369 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.1068 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 3.9374 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 -1.8684 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0923 -1.7427 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -2.5336 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 0.4198 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 -0.2454 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 4.1548 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 3.0463 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 2.3953 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 3.4169 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 4.0679 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 6.1796 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 3.8034 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 2.5472 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 8.6338 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 5.4923 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 7.2452 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 4.2233 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 4.0665 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4889 6.0880 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2702 8.2661 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 8.4221 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > (157) 5d > (157) PMID_16111887 > (157) 2005 > (157) 7.2 > (157) HER2 > (157) 1 > (157) HER2-P215 $$$$ Structure175 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 -0.2902 2.1046 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 1.0155 1.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 0.6358 1.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 1.3031 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 2.3541 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 2.7807 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 2.2889 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 1.2835 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 0.5244 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 3.8719 -0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 4.6603 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 1.0812 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 1.8232 0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 0.0734 1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 -1.2553 2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 -0.0661 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 2.8992 -2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 3.3593 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 6.0124 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 6.7896 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 6.2200 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 4.8692 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 4.0921 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 6.9858 -1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 7.7881 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 7.7043 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 8.5207 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 9.4208 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 9.5066 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 8.6885 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.9926 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -0.3263 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 4.0927 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2862 -1.3600 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 -2.1649 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8868 -1.0881 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 0.8436 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 -0.2333 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.7159 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 1.9806 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 3.6734 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 3.5426 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 4.2778 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 6.4557 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 7.8410 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 4.4265 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 3.0407 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 7.0017 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 8.4562 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 10.0582 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 10.2110 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 8.7557 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > (159) 5f > (159) PMID_16111887 > (159) 2005 > (159) .82 > (159) HER2 > (159) 1 > (159) HER2-P217 $$$$ Structure176 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 55 0 0 0 0 0 0 0 0999 V2000 -0.1232 1.5920 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 0.4432 -1.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 0.0368 -2.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.7351 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 1.8432 -1.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 2.2999 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 1.7982 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 0.7452 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -0.0688 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 3.4506 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 4.0788 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 0.5452 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 1.3335 0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -0.5119 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -1.8950 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -0.6458 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 5.4535 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 6.0734 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 5.2902 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 3.9050 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 3.3118 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 7.4609 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 7.4665 0.4424 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 6.1588 0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 5.7775 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 5.5410 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7962 4.2801 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 4.0632 3.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7135 5.1071 4.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8216 6.3678 3.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 6.5837 2.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 0.4029 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 2.6098 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.9645 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 3.8245 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7038 -2.7747 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -1.9955 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2571 -1.8047 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6651 -0.7361 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 0.2339 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 6.0459 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 3.2994 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 2.2372 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 8.3283 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5984 4.8644 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 6.5778 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 3.4645 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1166 3.0783 4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 4.9378 5.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2217 7.1835 4.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5053 7.5687 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > (160) 5g > (160) PMID_16111887 > (160) 2005 > (160) .39 > (160) HER2 > (160) 1 > (160) HER2-P218 $$$$ Structure177 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 58 0 0 0 0 0 0 0 0999 V2000 -0.1239 1.6951 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 0.5107 1.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 0.0844 1.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 0.7980 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 1.9404 0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 2.4169 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 1.9103 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 0.8262 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -0.0099 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 3.6027 -0.5922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 4.3642 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 0.6229 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 1.4369 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.4657 1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -1.8879 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.6010 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 5.7428 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 6.4964 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 5.8421 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 4.4499 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 3.7260 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 7.9272 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 8.0738 -1.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 6.8227 -1.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 6.5955 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 6.5143 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 5.2944 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3851 5.2199 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9003 6.3653 2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7534 7.5851 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 7.6589 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 3.0794 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 0.4504 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -0.9319 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 3.9089 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 -2.7433 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 -1.8478 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 -1.9894 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 0.2544 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 -0.6411 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 6.2356 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 3.9427 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 2.6469 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 8.7228 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 5.6611 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2594 7.4196 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 4.3995 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 4.2669 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4172 6.3072 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1556 8.4800 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 8.6119 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.8815 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 3.2230 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 3.9790 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > (161) 5h > (161) PMID_16111887 > (161) 2005 > (161) .2 > (161) HER2 > (161) 1 > (161) HER2-P219 $$$$ butynamide-substituted 4-anilinoquinazoline 10m MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 50 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5700 -4.3165 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8560 -4.9192 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7557 -3.9936 2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9904 -2.7872 2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8242 -1.8485 2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3029 -5.0839 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7493 -5.8736 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7059 -4.4904 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2673 -3.7575 3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7965 -2.3008 2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3580 -1.5680 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9540 -0.9607 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > (23) 4-anilinoquinazoline deriv. 10m > (23) HER-2 (erbB-2) > (23) 116 > (23) 1 > (23) HER2-P21 $$$$ Structure178 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 60 64 0 0 0 0 0 0 0 0999 V2000 -0.2577 1.4106 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 0.1570 -1.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -0.4228 -2.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 0.2170 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 1.4244 -1.9142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 2.0457 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 1.7790 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 0.7184 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -0.2622 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 3.2963 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 3.8620 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 0.6616 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 1.6346 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -0.4694 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 -1.8147 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 -0.4534 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 5.2304 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 5.7877 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 4.9488 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 3.5714 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 3.0403 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 7.1510 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 7.0928 -1.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 5.7638 -1.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5121 5.3139 -1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1725 5.2792 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 4.1284 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7278 4.0966 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3843 5.2154 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4354 6.3659 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8335 6.3963 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 3.0670 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 3.8619 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 2.7543 2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -0.2490 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -1.2058 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 3.7837 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 -2.5898 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2435 -1.8027 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 -2.0214 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 -0.2467 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 0.3217 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 5.8657 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 2.9231 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 1.9713 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 8.0481 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 4.3155 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0518 6.0028 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6092 3.2543 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6878 3.1978 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8569 5.1908 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9480 7.2401 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 7.2952 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 3.6551 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 3.3235 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 4.8405 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 3.9881 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 2.3150 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 3.6743 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 2.0507 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (162) 5i > (162) PMID_16111887 > (162) 2005 > (162) .21 > (162) HER2 > (162) 1 > (162) HER2-P220 $$$$ Structure179 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 60 64 0 0 0 0 0 0 0 0999 V2000 -0.0940 1.5980 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 0.3159 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -0.2540 0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 0.4208 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.6558 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 2.2699 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 1.9466 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 0.8447 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -0.1362 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 3.5494 -0.5903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 4.2881 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 0.7550 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.6921 0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -0.3663 1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 -1.7285 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 -0.3842 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 5.6678 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 6.3985 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 5.7204 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 4.3276 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 3.6261 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 7.8236 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 7.9452 -1.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 6.6823 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 6.4273 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 6.3312 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7771 5.1082 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4372 5.0201 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 6.1548 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8519 7.3775 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1955 7.4650 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 3.2539 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 3.2097 -1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 4.5371 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -0.0380 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -1.1070 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 3.9372 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0929 -1.7420 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -2.5331 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -1.8682 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 0.4203 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 -0.2446 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 6.1791 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 3.8021 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 2.5464 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 8.6330 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 5.4908 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 7.2436 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 4.2217 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 4.0647 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4895 6.0860 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 8.2641 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0998 8.4203 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 3.4172 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 4.0678 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.0465 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 2.3959 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 4.7003 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 5.3509 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 4.5056 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > (163) 5j > (163) PMID_16111887 > (163) 2005 > (163) 1.2 > (163) HER2 > (163) 1 > (163) HER2-P221 $$$$ Structure181 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 55 0 0 0 0 0 0 0 0999 V2000 -0.0941 1.5983 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 0.3164 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -0.2533 0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 0.4217 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.6566 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 2.2704 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.9467 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.8447 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.1360 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 3.5498 -0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 4.2887 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 0.7547 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 1.6916 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -0.3665 1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 5.6684 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 6.3994 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 5.7214 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 4.3287 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.6269 -0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 7.8245 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 7.9463 -1.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 6.6835 -1.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 6.4288 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 6.3328 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 5.1099 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4367 5.0219 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 6.1567 2.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8509 7.3794 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 7.4667 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 3.2094 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 3.2538 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -0.0369 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.1068 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 3.9374 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 -0.3787 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 6.1796 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 3.8034 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 2.5472 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 8.6338 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 5.4923 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 7.2452 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 4.2233 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5326 4.0665 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4889 6.0880 3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2702 8.2661 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 8.4221 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 3.0463 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 2.3953 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 4.1548 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 3.4169 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 4.0679 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > (165) 6 > (165) PMID_16111887 > (165) 2005 > (165) .04 > (165) HER2 > (165) 1 > (165) HER2-P223 $$$$ Structure182 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 56 0 0 0 0 0 0 0 0999 V2000 -0.0935 1.5961 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 0.3133 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -0.2583 0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 0.4158 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 1.6517 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.2673 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 1.9459 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 0.8443 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -0.1374 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 3.5477 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 4.2857 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 5.6654 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 6.3953 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 5.7164 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 4.3236 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 3.6228 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 7.8202 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 7.9409 -1.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 6.6776 -1.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 6.4217 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 6.3244 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 5.1010 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 5.0118 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 6.1458 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 7.3690 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1991 7.4575 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 3.2128 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 3.2544 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 0.7558 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -0.3657 1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 1.6947 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -0.0444 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -1.1085 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 3.9367 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 6.1773 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 3.7975 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 2.5431 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 8.6301 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 5.4854 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3612 7.2380 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 4.2151 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 4.0561 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4911 6.0762 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 8.2550 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 8.4132 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 4.1593 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 3.0495 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.4000 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 3.4177 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 4.0673 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -1.1146 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.4239 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > (166) 7a > (166) PMID_16111887 > (166) 2005 > (166) .11 > (166) HER2 > (166) 1 > (166) HER2-P224 $$$$ Structure183 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0935 1.5961 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 0.3133 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -0.2583 0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 0.4158 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 1.6517 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.2673 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 1.9459 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 0.8443 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -0.1374 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 3.5477 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 4.2857 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 5.6654 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 6.3953 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 5.7164 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 4.3236 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 3.6228 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 7.8202 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 7.9409 -1.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 6.6776 -1.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 6.4217 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 6.3244 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 5.1010 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 5.0118 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 6.1458 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 7.3690 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1991 7.4575 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 3.2128 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 3.2544 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 0.7558 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -0.3657 1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 1.6947 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5877 -0.4536 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -0.0444 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -1.1085 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 3.9367 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 6.1773 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 3.7975 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 2.5431 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 8.6301 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 5.4854 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3612 7.2380 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 4.2151 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 4.0561 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4911 6.0762 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 8.2550 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 8.4132 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.4000 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 4.1593 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 3.0495 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 3.4177 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 4.0673 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -1.1146 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 0.3317 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 -0.3308 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 -1.4273 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > (167) 7b > (167) PMID_16111887 > (167) 2005 > (167) .13 > (167) HER2 > (167) 1 > (167) HER2-P225 $$$$ Structure184 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 58 62 0 0 0 0 0 0 0 0999 V2000 0.8333 -0.1559 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -1.3886 -0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -2.4144 -1.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.1947 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -1.0138 -1.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.0090 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 0.6876 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.0572 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 -1.3334 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 1.2214 -0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 1.3427 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 2.5180 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.6307 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.5474 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 0.3730 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.2770 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 3.6922 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 3.2520 -2.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1850 1.9436 -1.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 1.1274 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0125 1.3495 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6428 0.5516 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2091 0.7553 2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1454 1.7566 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5157 2.5539 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 2.3473 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 3.0208 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 2.1292 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 0.4298 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 0.0135 0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 1.2069 1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0057 0.5788 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -1.0044 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -2.9992 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -2.1475 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.9899 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 3.3435 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -0.4613 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -0.6370 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 4.6684 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.0746 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1073 1.4123 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 -0.2307 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9197 0.1324 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5873 1.9162 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2470 3.3364 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2420 2.9702 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 2.7452 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 2.8889 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 4.0635 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 2.4048 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 2.2611 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2546 1.4567 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7954 -0.1656 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 0.8659 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -1.9959 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 -0.8825 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -0.8920 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > (168) 7c > (168) PMID_16111887 > (168) 2005 > (168) .5 > (168) HER2 > (168) 1 > (168) HER2-P226 $$$$ Structure185 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 -0.0652 1.7139 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 0.5331 1.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 0.1136 1.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.8325 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 1.9725 0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 2.4409 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 1.9121 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.8310 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 0.0104 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 3.6261 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 4.3891 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 5.7675 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 6.5226 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 5.8699 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 4.4779 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 3.7525 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 7.9538 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 8.1020 -1.3907 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 6.8517 -1.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 6.6264 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 6.5588 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 5.3449 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 5.2828 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9708 6.4346 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8083 7.6484 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1264 7.7098 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 2.7942 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 3.0721 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 0.6294 0.6466 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 -0.4610 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -1.2699 1.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -0.6540 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.8961 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9406 -2.5213 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3174 -2.5685 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1118 -1.9909 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5294 -1.3666 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1525 -1.3181 2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -1.8500 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 0.4913 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -0.9105 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 3.9296 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 6.2591 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 3.9719 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 2.6735 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 8.7484 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 5.6877 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2444 7.4465 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 4.4450 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 4.3346 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 6.3863 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 8.5483 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9995 8.6581 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 3.6332 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 2.6651 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 1.8862 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 3.2012 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 3.9800 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 1.2750 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3200 -2.9725 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7725 -3.0563 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1875 -2.0272 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1500 -0.9147 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6975 -0.8300 3.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -2.7313 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 -1.8332 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > (169) 9a > (169) PMID_16111887 > (169) 2005 > (169) .17 > (169) HER2 > (169) 1 > (169) HER2-P227 $$$$ Structure186 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 56 0 0 0 0 0 0 0 0999 V2000 -0.0388 1.7143 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 0.5310 1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 0.1185 1.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 0.8456 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 1.9880 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 2.4505 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 1.9025 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 0.8152 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 0.0030 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 3.6379 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 4.4011 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 5.7795 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 6.5348 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 5.8823 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 4.4903 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 3.7648 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 7.9661 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 8.1145 -1.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4443 6.8643 -1.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.6393 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6189 6.5736 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7848 5.3606 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 5.3004 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 6.4531 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 7.6660 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1475 7.7256 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 2.7882 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 3.0599 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.5854 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -0.6358 1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 0.5095 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -0.9217 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 3.9433 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 6.2710 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 3.9845 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 2.6858 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 8.7605 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 5.6999 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 7.4587 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 4.4600 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 4.3528 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 6.4062 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2425 8.5667 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 8.6732 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 1.8761 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 3.6253 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.6697 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 3.1784 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 3.9720 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 1.4130 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 0.5232 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -0.8478 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > (170) 10 > (170) PMID_16111887 > (170) 2005 > (170) .73 > (170) HER2 > (170) 1 > (170) HER2-P228 $$$$ Structure187 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 63 0 0 0 0 0 0 0 0999 V2000 -0.1101 1.9397 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.7891 1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 0.6142 1.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 1.5248 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.6384 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 2.8832 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 1.8816 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 0.6796 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.0417 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 4.0460 -0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 5.0226 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 6.3597 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 7.3294 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 6.9318 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 5.5760 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 4.6398 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 8.7886 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 9.1856 -1.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 8.0812 -1.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 8.1417 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 8.1865 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 7.0112 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5595 7.0523 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 8.2688 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 9.4442 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7729 9.4032 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 2.6871 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 2.9173 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 0.1803 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 -0.4109 -0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 -1.5165 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 -0.9096 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 1.3702 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -0.9150 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 4.1862 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 6.6549 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 5.2653 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 3.5907 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 9.4257 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 7.2589 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 9.0371 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 6.0607 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 6.1339 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 8.3009 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 10.3947 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 10.3216 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 3.4362 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 2.7687 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 1.6924 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 2.8356 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 3.9120 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -0.5742 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 1.0122 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.2500 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 -0.7545 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -2.3409 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 -1.8866 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -1.6716 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 -0.0852 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > (171) 11 > (171) PMID_16111887 > (171) 2005 > (171) 9.7 > (171) HER2 > (171) 1 > (171) HER2-P229 $$$$ crotonamide-substituted 4-anilinoquinazoline 16r MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 53 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -4.0268 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4531 -4.6566 3.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8905 -4.5541 4.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9378 -3.1796 5.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 -4.1672 3.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 -5.0445 3.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4711 -3.4615 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -5.0148 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5023 -5.6967 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1151 -4.0524 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8791 -4.9985 4.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 -5.0853 5.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 -3.0390 5.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -4.6219 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -5.1311 4.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -6.0316 3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > (24) 4-anilinoquinazoline deriv. 16r > (24) HER-2 (erbB-2) > (24) 414 > (24) 1 > (24) HER2-P22 $$$$ Structure188 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 58 62 0 0 0 0 0 0 0 0999 V2000 -0.0388 1.7143 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 0.5310 1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 0.1185 1.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 0.8456 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 1.9880 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 2.4505 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 1.9025 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 0.8152 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 0.0030 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 3.6379 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 4.4011 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 5.7795 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 6.5348 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 5.8823 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 4.4903 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 3.7648 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 7.9661 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 8.1145 -1.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4443 6.8643 -1.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.6393 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6189 6.5736 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7848 5.3606 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 5.3004 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 6.4531 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 7.6660 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1475 7.7256 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 2.7882 -2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 3.0599 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.5854 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -0.6358 1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 -2.2696 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.9491 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 0.5095 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -0.9217 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 3.9433 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 6.2710 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 3.9845 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 2.6858 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 8.7605 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 5.6999 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 7.4587 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 4.4600 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 4.3528 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 6.4062 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2425 8.5667 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 8.6732 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.6697 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 1.8761 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 3.6253 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 3.1784 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 3.9720 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 1.4130 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 0.5232 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 -2.5086 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -3.0653 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 -2.1755 3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.1534 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 -1.0432 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > (172) 12 > (172) PMID_16111887 > (172) 2005 > (172) 1.4 > (172) HER2 > (172) 1 > (172) HER2-P230 $$$$ Structure189 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0892 1.6118 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.3305 0.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.2273 0.8839 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.4601 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 1.6957 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 2.2973 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 1.9350 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 0.8291 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.1265 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 3.5791 -0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 4.3340 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 5.7129 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 6.4599 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 5.7986 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 4.4062 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 3.6888 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 7.8892 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 8.0284 -1.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 6.7738 -1.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 6.5385 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 6.4545 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7269 5.2344 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 5.1574 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9218 6.3004 2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 7.5204 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 7.5968 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 3.1916 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 3.2326 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 0.7168 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 0.2690 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 0.0614 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5905 0.0991 -0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.0115 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -1.0995 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 3.9565 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 6.2112 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 3.8937 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 2.6095 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 8.6888 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 5.6029 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2589 7.3597 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 4.3414 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 4.2043 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4445 6.2404 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1877 8.4135 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 8.5499 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 3.0499 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 2.3656 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 4.1302 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 3.3743 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 4.0586 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -0.0113 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 1.6877 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 0.2652 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0178 -0.1891 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > (173) 13 > (173) PMID_16111887 > (173) 2005 > (173) 2.4 > (173) HER2 > (173) 1 > (173) HER2-P231 $$$$ Structure190 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 58 0 0 0 0 0 0 0 0999 V2000 -0.0892 1.6117 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.3304 0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.2275 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 0.4599 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 1.6955 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 2.2972 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 1.9350 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 0.8291 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -0.1266 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 3.5791 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 4.3339 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 5.7128 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 6.4597 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 5.7984 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 4.4060 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 3.6886 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 7.8890 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 8.0282 -1.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 6.7735 -1.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 6.5382 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 6.4542 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 5.2341 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 5.1570 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 6.3000 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7779 7.5200 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1119 7.5964 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 3.1917 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 3.2326 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 0.7169 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 0.2691 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 0.0623 -1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 0.1000 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 0.0113 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 -1.0996 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 3.9565 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 6.2112 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 3.8934 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 2.6094 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 8.6886 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9767 5.6026 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2592 7.3594 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 4.3410 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5094 4.2038 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4447 6.2399 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1880 8.4131 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 8.5495 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 3.0500 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 2.3658 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 4.1303 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 3.3744 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 4.0586 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -0.0112 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 1.6877 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9654 -0.1883 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 54 1 0 0 0 0 M END > (174) 14 > (174) PMID_16111887 > (174) 2005 > (174) .68 > (174) HER2 > (174) 1 > (174) HER2-P232 $$$$ Structure191 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 73 0 0 0 0 0 0 0 0999 V2000 -0.0935 1.5961 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 0.3133 0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -0.2583 0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 0.4158 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 1.6517 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.2673 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 1.9459 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 0.8443 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -0.1374 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 3.5477 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 4.2857 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 5.6654 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 6.3953 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 5.7164 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 4.3236 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 3.6228 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 7.8202 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 7.9409 -1.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 6.6776 -1.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 6.4217 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 6.3244 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 5.1010 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4386 5.0118 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9764 6.1458 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 7.3690 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1991 7.4575 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 3.2128 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 3.2544 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 0.7558 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -0.3657 1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 1.6947 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5877 -0.4536 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 -1.8203 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4557 -1.9121 2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7948 -3.2207 3.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8719 -3.5318 4.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1992 -4.7900 4.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3413 -5.3218 3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0984 -4.3549 2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -0.0444 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -1.1085 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 3.9367 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 6.1773 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 3.7975 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 2.5431 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 8.6301 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 5.4854 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3612 7.2380 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 4.2151 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 4.0561 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4911 6.0762 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 8.2550 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 8.4132 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 3.0495 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.4000 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 4.1593 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 3.4177 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 4.0673 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -1.1146 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 0.3317 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0899 -0.3308 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 -2.6057 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 -1.9431 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 -1.1267 3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9580 -1.7893 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6919 -2.8520 5.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6078 -6.3450 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1301 -4.4567 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > (175) 7d > (175) PMID_16111887 > (175) 2005 > (175) .03 > (175) HER2 > (175) 1 > (175) HER2-P233 $$$$ Structure192 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 67 72 0 0 0 0 0 0 0 0999 V2000 -0.0941 1.5982 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 0.3163 0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -0.2535 0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 0.4213 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.6564 0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 2.2703 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 1.9467 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 0.8447 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.1357 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 3.5499 -0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 4.2888 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 5.6685 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 6.3995 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 5.7216 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 4.3288 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 3.6270 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 7.8246 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 7.9465 -1.2037 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 6.6837 -1.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 6.4290 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 6.3325 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 5.1093 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4366 5.0209 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 6.1554 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8510 7.3784 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 7.4662 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.2099 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 3.2539 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 0.7548 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -0.3665 1.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 1.6917 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 -0.3847 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0093 -1.7289 2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5297 -1.7481 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9415 -3.0352 3.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 -3.3329 4.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4485 -4.5735 4.4686 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5904 -5.1068 3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 -4.1590 2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -0.0376 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -1.1063 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 3.9376 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 6.1797 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 3.8035 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 2.5474 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 8.6339 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 5.4927 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 7.2455 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 4.2229 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 4.0654 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 6.0864 3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2702 8.2649 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0988 8.4217 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 2.3959 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 4.1554 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 3.0468 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 3.4170 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 4.0679 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 0.4199 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0554 -0.2453 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -2.5335 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 -1.8683 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8303 -0.9435 3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0058 -1.6087 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 -2.6565 5.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9002 -6.1179 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 -4.2669 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > (176) 8a > (176) PMID_16111887 > (176) 2005 > (176) .24 > (176) HER2 > (176) 1 > (176) HER2-P234 $$$$ Structure193 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 -0.0585 1.7138 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 0.5323 1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 0.1157 1.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 0.8379 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 1.9784 0.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.4443 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 1.9091 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 0.8253 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 0.0062 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 3.6304 -0.6578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 4.3939 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 5.7723 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 6.5279 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 5.8758 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 4.4838 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 3.7579 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 7.9593 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 8.1081 -1.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 6.8581 -1.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8544 6.6335 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 6.5664 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7675 5.3526 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 5.2910 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9768 6.4432 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8131 7.6568 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 7.7177 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 2.7932 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 3.0686 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 0.6203 0.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -0.4723 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3421 -0.6687 1.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 -1.8669 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 -1.9173 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 -3.1263 2.3515 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2543 -3.2406 3.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6485 -4.4662 3.8565 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5373 -5.1709 2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 -4.3494 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -1.2802 1.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.4990 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -0.9161 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 3.9342 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 6.2635 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 3.9783 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.6790 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 8.7535 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 5.6947 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 7.4536 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 4.4525 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 4.3429 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5126 6.3952 2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2212 8.5570 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0024 8.6659 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 2.6672 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 1.8842 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 3.6319 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 3.1946 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 3.9777 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 1.2652 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 -2.7464 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 -1.8510 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8041 -1.0378 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6405 -1.9332 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2332 -2.4491 4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7891 -6.2134 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8586 -4.6078 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 39 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > (177) 9b > (177) PMID_16111887 > (177) 2005 > (177) .04 > (177) HER2 > (177) 1 > (177) HER2-P235 $$$$ Structure194 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 33 34 0 0 0 0 0 0 0 0999 V2000 1.0788 -0.3398 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 0.0454 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 1.1140 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 1.7992 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.4189 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 0.3401 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -1.3898 -1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -0.6257 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 2.1454 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 1.4743 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 2.2273 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 1.5091 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 3.4428 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 2.0864 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7191 1.4145 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8260 0.1639 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.4184 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5095 0.2522 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8242 -1.6442 1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0137 -0.4943 0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 0.0441 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -1.0905 0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 1.4077 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 2.6293 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 0.0427 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -1.1432 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -1.3737 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 3.2069 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 3.0590 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5806 1.8618 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 -0.1975 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0776 -1.6175 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5798 -0.3033 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 3 0 0 0 0 M END > (178) 1 > (178) PMID_14561085 > (178) 2003 > (178) 4.77 > (178) HER2 > (178) 1 > (178) HER2-P236 $$$$ Structure195 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 31 32 0 0 0 0 0 0 0 0999 V2000 1.0795 -0.3382 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 0.0459 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 1.1128 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 1.7978 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.4187 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 0.3413 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -1.3864 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -0.6247 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 2.1450 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 1.4739 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 2.2269 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 1.5082 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 3.4424 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5097 0.2497 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7161 -0.4163 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8212 0.1607 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7192 1.4098 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5161 2.0819 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0015 -0.4965 0.1182 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 0.0439 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -1.0906 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 1.4053 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 2.6269 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 0.0446 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -1.1381 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -1.3739 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 3.2062 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.2002 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8012 -1.3892 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5832 1.8548 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 3.0545 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 20 21 3 0 0 0 0 M END > (179) 2 > (179) PMID_14561085 > (179) 2003 > (179) 4.89 > (179) HER2 > (179) 1 > (179) HER2-P237 $$$$ Structure196 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 31 32 0 0 0 0 0 0 0 0999 V2000 1.0784 -0.3414 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 0.0456 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 1.1157 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 1.8010 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.4190 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 0.3383 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -1.3928 -1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.6254 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.1456 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 1.4740 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 2.2265 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 1.5072 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 3.4417 0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 0.2494 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7190 -0.4164 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8212 0.1596 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7201 1.4060 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 2.0801 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0437 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -1.0910 0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 1.4104 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 2.6325 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 0.0394 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.1477 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.3723 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 3.2074 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.2010 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 -1.3894 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7647 -0.3659 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5844 1.8502 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4392 3.0528 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 3 0 0 0 0 M END > (180) 3 > (180) PMID_14561085 > (180) 2003 > (180) 4.74 > (180) HER2 > (180) 1 > (180) HER2-P238 $$$$ Structure197 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 31 32 0 0 0 0 0 0 0 0999 V2000 1.2078 -0.5396 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.0380 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 1.1720 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 1.8833 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 1.3865 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 0.1651 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -1.7266 -1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -0.7341 -0.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 2.1402 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.4725 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 2.2268 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4014 1.5079 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 3.4434 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1563 1.4451 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3605 0.7728 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 0.1608 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0804 0.2178 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8756 0.8922 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 0.0446 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -1.0881 0.3959 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9456 0.9631 2.7858 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 1.5552 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 2.8235 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.2226 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -1.6459 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -1.3632 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 3.2190 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 1.9217 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9448 0.7235 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 -0.3641 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4463 -0.2626 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 19 20 3 0 0 0 0 M END > (181) 4 > (181) PMID_14561085 > (181) 2003 > (181) 4.92 > (181) HER2 > (181) 1 > (181) HER2-P239 $$$$ butynamide-substituted 4-anilinoquinazoline 10c MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 59 0 0 0 0 0 0 0 0999 V2000 1.2673 -2.3524 2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.2425 3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -0.3743 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -1.7765 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -2.5486 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -1.9297 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -0.5448 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.2243 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -1.5488 3.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 0.3449 2.5746 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -3.7121 3.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -4.2758 3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -5.9227 5.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -5.3675 4.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -3.7495 3.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 -4.3097 3.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -5.3938 4.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.5944 3.2765 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 -2.6947 1.0159 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -3.9318 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -4.3501 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 -4.7539 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -5.4279 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 -6.2730 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 -7.5630 -0.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 -8.5174 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 -7.3908 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3202 -8.9152 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4121 -9.9811 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -8.6918 -2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -8.4917 -3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 0.3672 3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -3.6185 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -0.0784 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.2928 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -4.2765 3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -6.7711 5.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -5.7813 4.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -2.9038 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7849 -5.8300 5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -2.3347 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 -6.4399 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 -5.7746 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6756 -8.0545 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 -9.4051 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -7.1394 -2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -6.5873 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 -9.3151 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7185 -8.0393 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2539 -9.5812 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0138 -10.8570 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7465 -10.2645 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -8.9688 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -9.4842 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 -9.4186 -4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 -8.2147 -4.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 -7.6993 -3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > (25) 4-anilinoquinazoline deriv. 10c > (25) HER-2 (erbB-2) > (25) 177 > (25) 1 > (25) HER2-P23 $$$$ Structure198 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 28 29 0 0 0 0 0 0 0 0999 V2000 1.2637 -0.3935 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 0.0265 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1384 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8325 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4175 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -1.4856 -2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.6532 -1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 2.1536 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 1.4785 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.2293 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 1.5115 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 3.4475 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 0.0466 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -1.0893 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6195 2.0941 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6457 1.1833 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2693 -0.1010 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5733 -0.2368 0.2786 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 1.4590 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 2.6965 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -0.0294 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -1.2851 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -1.3700 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 3.2256 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7718 3.1632 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6804 1.4817 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9484 -0.9394 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 M END > (182) 5 > (182) PMID_14561085 > (182) 2003 > (182) 4.46 > (182) HER2 > (182) 1 > (182) HER2-P240 $$$$ Structure199 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 40 41 0 0 0 0 0 0 0 0999 V2000 3.0603 2.4661 4.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 3.5740 5.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 4.5714 4.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 4.4730 2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 3.3630 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 2.3573 3.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 1.4960 5.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 3.6774 6.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 3.2543 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 2.6746 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 2.4130 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5007 1.6854 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 2.3911 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9015 1.7059 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9095 0.3223 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7194 -0.3833 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5163 0.2892 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 -0.4808 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 3.8979 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2203 -0.4195 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 2.7953 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2394 2.3280 2.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 2.0530 3.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 5.4262 4.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 5.2496 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 1.5005 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 0.7861 5.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 4.1351 6.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 3.6278 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8339 2.2505 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -1.4631 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 -0.6024 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 0.0644 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -1.4616 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8057 4.2463 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 4.2741 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 4.2632 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5686 -0.6139 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0819 -1.3651 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9584 0.1841 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 3 0 0 0 0 M END > (183) 6 > (183) PMID_14561085 > (183) 2003 > (183) 4.3 > (183) HER2 > (183) 1 > (183) HER2-P241 $$$$ Structure200 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 37 39 0 0 0 0 0 0 0 0999 V2000 1.2813 -0.4200 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.0148 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 1.1456 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 1.8441 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 1.4142 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 0.2728 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.5303 -2.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.6692 -1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 2.1550 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 1.4796 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 2.2291 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2879 1.5734 0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 3.4410 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 0.0479 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -1.0878 0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 0.1157 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9545 -0.1336 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5672 1.2488 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5448 2.1842 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8880 1.6546 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2008 3.0010 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1879 3.9426 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 3.5427 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 1.4775 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.7231 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.0633 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -1.3510 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -1.3711 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 3.2308 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 -0.3151 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9761 -0.3067 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 -0.6847 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2418 -0.6763 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6779 0.9181 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2335 3.3170 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4312 4.9948 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0825 4.2830 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 14 15 3 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > (184) 7 > (184) PMID_14561085 > (184) 2003 > (184) 5.31 > (184) HER2 > (184) 1 > (184) HER2-P242 $$$$ Structure201 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 39 40 0 0 0 0 0 0 0 0999 V2000 1.7627 -1.7064 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -1.1607 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 0.1707 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.9598 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.4198 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 -0.9242 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -3.0086 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -1.9333 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 1.2560 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0341 1.0091 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 1.7410 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2938 1.4994 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 2.5643 -0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 0.0399 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 -0.7290 1.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 2.2436 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7007 1.5978 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8669 2.3357 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8169 3.7162 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 4.3623 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 3.6305 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 4.3355 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 0.0934 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 0.5874 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 1.9941 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -1.3454 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -3.6238 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -1.9223 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 2.0663 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 0.8094 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8191 1.8341 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7304 4.2909 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5642 5.4405 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 4.6684 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.6501 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 5.1978 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6957 -0.2249 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 -0.2559 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9196 -0.3272 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 14 15 3 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > (185) 8 > (185) PMID_14561085 > (185) 2003 > (185) 4.47 > (185) HER2 > (185) 1 > (185) HER2-P243 $$$$ Structure202 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 33 34 0 0 0 0 0 0 0 0999 V2000 1.0785 -0.3419 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 0.0456 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 1.1161 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 1.8015 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 1.4190 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 0.3379 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -1.3937 -1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.6254 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 2.1456 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 1.4740 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 2.2265 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 3.4417 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0437 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -1.0910 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 1.5072 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 0.2494 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7191 -0.4164 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8212 0.1596 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7201 1.4060 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 2.0801 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1143 -0.5606 0.1149 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2065 -1.6577 0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0861 -0.0562 -0.4186 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7503 1.4112 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 2.6334 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 0.0388 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -1.1491 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -1.3720 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 3.2074 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.2010 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8049 -1.3894 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5844 1.8502 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4391 3.0528 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > (186) 9 > (186) PMID_14561085 > (186) 2003 > (186) 5.52 > (186) HER2 > (186) 1 > (186) HER2-P244 $$$$ Structure203 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 33 34 0 0 0 0 0 0 0 0999 V2000 1.3819 -0.5354 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.0163 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.2680 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.9718 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.4251 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 0.1617 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.7633 -2.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.6722 -1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 2.1710 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 1.4976 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 2.2276 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 3.4259 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 0.0871 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -1.0319 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 1.5689 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4706 2.2776 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4418 3.5233 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6172 4.2206 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8218 3.6800 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8540 2.4399 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 1.7347 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.6901 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 2.9446 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -0.2646 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -1.7429 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -1.2509 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 3.2490 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 0.6033 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 3.9464 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5955 5.1893 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7395 4.2276 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7964 2.0204 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7087 0.7661 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > (187) 10 > (187) PMID_14561085 > (187) 2003 > (187) 4.38 > (187) HER2 > (187) 1 > (187) HER2-P245 $$$$ Structure204 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 41 42 0 0 0 0 0 0 0 0999 V2000 1.1176 -0.5435 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 0.0007 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 1.2443 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 1.9469 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 1.4074 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 0.1526 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -1.7633 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.6870 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.1521 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 1.4777 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 2.2288 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 3.4454 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 0.0459 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -1.0901 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5692 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4741 2.2799 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6882 1.7396 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8634 2.4444 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8293 3.6857 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6194 4.2224 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 3.5242 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7196 0.5222 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9829 4.3773 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8744 5.6495 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9996 0.0305 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 1.6607 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 2.9134 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -0.2681 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.7299 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.2758 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 3.2298 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 0.6029 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8058 2.0273 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5952 5.1891 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 3.9439 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4360 5.5209 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 6.0935 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2392 6.3044 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4474 0.7232 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6451 -0.0598 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8826 -0.9470 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > (188) 11 > (188) PMID_14561085 > (188) 2003 > (188) 3.78 > (188) HER2 > (188) 1 > (188) HER2-P246 $$$$ Structure205 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 39 40 0 0 0 0 0 0 0 0999 V2000 1.2638 -0.3937 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 0.0263 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8327 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4174 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4860 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.6538 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4789 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.2294 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.4458 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5693 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 2.3166 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 1.4487 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9049 2.2292 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3903 2.6061 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3353 3.4740 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0237 2.6935 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.4593 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.6969 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -0.0296 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2856 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3703 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2258 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5994 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 3.2225 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 1.1803 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 0.5429 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7419 3.1351 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6565 1.6109 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 3.1621 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5533 1.7002 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 4.3798 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6811 3.7424 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 1.7876 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2721 3.3118 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > (189) 12 > (189) PMID_14561085 > (189) 2003 > (189) 4.77 > (189) HER2 > (189) 1 > (189) HER2-P247 $$$$ Structure206 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 36 37 0 0 0 0 0 0 0 0999 V2000 1.2638 -0.3937 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 0.0263 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8327 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4174 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4860 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.6538 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4789 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.2294 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.4458 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5693 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 2.3166 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 1.3509 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3148 0.9151 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3731 0.0291 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8090 -0.4206 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1870 0.0159 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1314 0.9052 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.4593 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.6969 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -0.0296 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2856 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3703 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2258 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5994 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 2.9492 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 2.9386 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 1.2664 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8591 -0.3119 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6354 -1.1133 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 -0.3357 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6454 1.2463 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > (190) 13 > (190) PMID_14561085 > (190) 2003 > (190) 4.87 > (190) HER2 > (190) 1 > (190) HER2-P248 $$$$ Structure207 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 39 40 0 0 0 0 0 0 0 0999 V2000 1.2638 -0.3937 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 0.0263 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8327 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4174 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4860 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.6538 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4789 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.2294 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.4458 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5693 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 2.3166 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5775 1.4618 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4443 2.0254 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3975 1.2413 2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4836 -0.1065 2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6161 -0.6703 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6601 0.1129 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0237 2.6935 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.4593 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.6969 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -0.0296 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2856 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3703 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2258 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5994 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 3.2225 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3771 3.0784 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0753 1.6818 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2288 -0.7190 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6836 -1.7233 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 -0.3276 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2721 3.3118 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9581 3.2495 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1868 1.7876 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > (191) 14 > (191) PMID_14561085 > (191) 2003 > (191) 4.43 > (191) HER2 > (191) 1 > (191) HER2-P249 $$$$ butynamide-substituted 4-anilinoquinazoline 10b MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 53 0 0 0 0 0 0 0 0999 V2000 -0.6280 1.6974 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 1.8880 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.2359 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.2992 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -0.5521 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -1.9062 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -2.4279 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -1.6160 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 2.4331 -2.2349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 0.6011 -2.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 2.2772 -1.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 3.6684 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 5.6217 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 4.2470 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 4.4751 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 5.8504 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 6.4230 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 6.9504 -0.6825 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 -2.7643 -0.8738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 -2.3390 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -1.2417 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 -3.1788 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 -3.8674 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 -4.7307 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3132 -4.0442 1.7935 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5837 -4.7657 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4418 -4.5567 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -3.8639 3.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -2.8080 3.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 2.5323 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -0.1536 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -3.4904 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -2.0340 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 1.7193 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 6.0717 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 3.6222 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 4.0284 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 7.4978 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -3.6655 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -4.9471 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 -5.6630 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3841 -5.8294 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1146 -4.3863 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5506 -3.4892 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9608 -5.0321 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4253 -4.9999 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6524 -4.8092 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -3.5370 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 -2.5953 4.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 -1.8950 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3955 -3.1815 4.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > (26) 4-anilinoquinazoline deriv. 10b > (26) HER-2 (erbB-2) > (26) 38 > (26) 1 > (26) HER2-P24 $$$$ Structure208 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 39 40 0 0 0 0 0 0 0 0999 V2000 1.2638 -0.3937 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 0.0263 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8327 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4174 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4860 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.6538 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4789 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.2294 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.4458 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5693 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 2.3166 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7097 1.3361 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0016 2.1049 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5006 2.4504 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6855 3.1556 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3717 3.5149 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8732 3.1687 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6904 2.4597 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.4593 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.6969 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -0.0296 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2856 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3703 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2258 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5994 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 2.9492 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 2.9386 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 0.7036 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 0.7141 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9645 2.1696 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0750 3.4261 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2972 4.0665 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4091 3.4497 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3009 2.1891 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > (192) 15 > (192) PMID_14561085 > (192) 2003 > (192) 4.64 > (192) HER2 > (192) 1 > (192) HER2-P250 $$$$ Structure209 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 49 0 0 0 0 0 0 0 0999 V2000 1.2638 -0.3937 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 0.0263 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8327 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4174 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4860 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.6538 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4789 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.2294 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.4458 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5693 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 2.3166 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 1.4487 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1720 1.1796 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 0.0703 2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -0.1765 4.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 0.6857 5.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 1.7944 4.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5609 2.0389 3.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0164 2.6878 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 2.3615 -1.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1559 3.3809 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8678 4.4894 -2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5554 3.7035 -2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.4593 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.6969 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -0.0296 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2856 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3703 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2258 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5994 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 3.2225 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6923 0.5041 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5507 1.9698 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1010 -0.6032 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -1.0428 4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0968 0.4932 6.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 2.4682 5.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1635 2.9052 3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 4.7316 -3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7281 5.4103 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6427 3.8862 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6951 2.7826 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7805 4.3067 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > (193) 16 > (193) PMID_14561085 > (193) 2003 > (193) 3.48 > (193) HER2 > (193) 1 > (193) HER2-P251 $$$$ Structure210 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 46 0 0 0 0 0 0 0 0999 V2000 1.2638 -0.3937 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 0.0263 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.1385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8327 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 1.4174 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.2951 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4860 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.6538 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4789 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.2294 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 3.4458 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5693 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 2.3166 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7097 1.3361 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 2.1166 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 1.1361 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4845 1.9049 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9835 2.2504 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1685 2.9556 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8547 3.3149 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3561 2.9687 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1734 2.2597 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 1.4593 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.6969 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -0.0296 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2856 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.3703 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2258 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5994 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 2.9492 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 2.9386 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5903 0.7036 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 0.7141 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1407 2.7492 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0017 2.7386 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0732 0.5036 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2122 0.5141 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4474 1.9696 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5580 3.2261 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7801 3.8665 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8921 3.2497 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7839 1.9891 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > (194) 17 > (194) PMID_14561085 > (194) 2003 > (194) 3.3 > (194) HER2 > (194) 1 > (194) HER2-P252 $$$$ Structure212 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 23 23 0 0 0 0 0 0 0 0999 V2000 -0.0073 1.7840 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 0.3951 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -0.4121 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.1534 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 1.5483 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 2.3613 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 2.5693 0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -0.1695 0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 3.3493 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 3.9181 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 4.3694 -1.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 4.0414 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0270 3.5582 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 5.2109 -1.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -1.4865 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -0.4766 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 3.4362 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 2.7724 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -0.3086 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 1.6632 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 5.5962 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 5.6672 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > (196) 19 > (196) PMID_14561085 > (196) 2003 > (196) 5.19 > (196) HER2 > (196) 1 > (196) HER2-P254 $$$$ crotonamide-substituted 4-anilinoquinazoline 16c MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 61 0 0 0 0 0 0 0 0999 V2000 3.2001 -2.3095 2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -0.3271 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -0.2763 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 -1.6484 1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -2.3091 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 -1.6111 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -0.2564 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 0.4047 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -1.6093 2.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 0.3356 1.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -3.6443 2.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -4.3076 3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -5.9635 4.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 -5.3096 4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 -3.9703 2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.6285 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 -5.6225 4.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3510 -4.1706 2.5577 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -2.2644 0.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -3.5529 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -4.1220 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -4.2708 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -5.5425 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 -6.2782 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -6.8379 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -7.7563 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 -5.7706 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 -6.3702 -4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 -5.2502 -5.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 -9.0129 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 -10.0107 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 0.1971 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -3.3554 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 0.2730 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 1.4512 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -4.1223 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 -6.7421 5.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -5.5766 4.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -3.1950 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3887 -6.1356 4.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -1.7901 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -3.7655 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -6.0479 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 -7.0855 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 -5.5877 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 -7.2650 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -8.0337 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 -5.2862 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -5.0359 -2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 -6.8974 -4.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -7.0681 -4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -4.7230 -5.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -4.5523 -5.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 -5.6773 -6.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 -9.4660 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 -8.7444 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 -9.5576 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 -10.2793 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 -10.9060 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > (27) 4-anilinoquinazoline deriv. 16c > (27) HER-2 (erbB-2) > (27) 1428 > (27) 1 > (27) HER2-P25 $$$$ butynamide-substituted 4-anilinoquinazoline 10i MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 50 53 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -3.7318 2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7889 -2.5680 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9317 -4.1112 2.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8004 -5.0626 2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -4.2945 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4201 -3.2077 4.0296 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9578 -3.3716 2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -4.5038 3.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 -2.1328 4.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9094 -1.8110 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1225 -3.4049 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8347 -4.6844 2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5864 -5.7421 2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1068 -5.6395 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > (28) 4-anilinoquinazoline deriv. 10i > (28) HER-2 (erbB-2) > (28) 124 > (28) 1 > (28) HER2-P26 $$$$ Structure237 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 42 43 0 0 0 0 0 0 0 0999 V2000 1.2635 -0.3931 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 0.0265 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.1380 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 1.8321 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 1.4175 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.2956 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 -1.4848 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -0.6533 -1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.1537 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 1.4788 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0470 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -1.0889 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 2.2293 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 1.5692 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5384 2.3165 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 3.4457 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7098 1.3359 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0214 2.1164 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1751 1.1506 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7976 0.7152 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8560 -0.1708 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2921 -0.6209 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6702 -0.1848 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6146 0.7045 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 1.4582 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 2.6957 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.0286 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -1.2839 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -1.3703 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.2257 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2943 0.5993 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 2.9493 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5189 2.9382 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5905 0.7031 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7292 0.7143 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1407 2.7493 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0019 2.7381 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4569 1.0669 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3419 -0.5115 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1185 -1.3136 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0107 -0.5367 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1288 1.0453 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 3 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > (220) 44 > (220) PMID_14561085 > (220) 2003 > (220) 4.46 > (220) HER2 > (220) 1 > (220) HER2-P278 $$$$ Structure238 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 33 34 0 0 0 0 0 0 0 0999 V2000 1.1176 -0.5431 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 0.0015 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 1.2452 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.9476 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 1.4077 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 0.1527 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -1.7630 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -0.6859 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 2.1522 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 1.4778 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 0.0459 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 -1.0900 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 2.2287 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 1.5690 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 2.2780 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 3.4452 0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 1.7398 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8553 2.4434 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8228 3.6806 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 4.2184 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 3.5238 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7242 0.1858 -0.7256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 1.6620 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 2.9141 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -0.2683 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -1.7298 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -1.2745 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 3.2299 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3019 0.6027 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7976 2.0261 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7402 4.2283 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5967 5.1849 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 3.9449 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 3 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > (221) 45 > (221) PMID_14561085 > (221) 2003 > (221) 4.24 > (221) HER2 > (221) 1 > (221) HER2-P279 $$$$ butynamide-substituted 4-anilinoquinazoline 1 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 37 39 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 -4.5033 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > (29) 4-anilinoquinazoline deriv. 1 > (29) HER-2 (erbB-2) > (29) 378 > (29) 1 > (29) HER2-P27 $$$$ Structure239 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 34 35 0 0 0 0 0 0 0 0999 V2000 1.0785 -0.3420 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 0.0456 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 1.1167 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 1.8020 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.4191 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 0.3378 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -1.3941 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.6257 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.1458 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 1.4741 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.0437 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -1.0909 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 2.2266 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 3.4417 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 1.5073 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 0.2497 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7189 -0.4162 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8211 0.1594 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7201 1.4057 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5168 2.0800 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1374 -0.5740 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 1.4121 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 2.6343 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 0.0381 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 -1.1497 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -1.3720 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 3.2077 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -0.2005 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 -1.3888 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5842 1.8494 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 3.0525 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1967 -1.1955 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9550 0.1468 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2127 -1.2040 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 3 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > (222) 46 > (222) PMID_14561085 > (222) 2003 > (222) 5 > (222) HER2 > (222) 1 > (222) HER2-P280 $$$$ crotonamide-substituted 4-anilinoquinazoline 16s MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 73 0 0 0 0 0 0 0 0999 V2000 1.6283 -1.5259 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 0.5407 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 0.0962 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -1.1784 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -2.0513 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -1.6556 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.3959 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.4682 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.6397 1.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 0.9159 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -2.7511 1.8704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -3.1226 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -4.2919 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -3.9260 3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -2.6942 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -3.0638 2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -3.8600 3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -2.4813 1.8234 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -2.5226 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -3.8537 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -4.2964 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -4.7709 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -6.0846 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -7.0245 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -8.7893 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -9.5790 -2.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 -10.3947 -3.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 -9.4478 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -8.6619 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -7.8981 -1.7839 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -10.1781 -5.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -10.9678 -6.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -11.8181 -7.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 -12.7450 -6.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7215 -11.9039 -4.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 -11.1095 -4.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.2261 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.0254 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.1042 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 1.4380 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -3.3544 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -4.9161 5.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -4.2638 4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -2.0732 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -4.1476 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -2.1658 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -4.3778 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -6.4777 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -7.6325 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 -6.4481 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 -9.4814 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -8.1964 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -8.8882 -3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -10.2517 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 -11.1125 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -8.7549 -4.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -10.0268 -3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -7.9765 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 -9.3545 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -9.5825 -5.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 -9.5190 -5.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -10.2757 -7.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 -11.6170 -6.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 -11.1670 -7.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -12.4150 -8.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4137 -13.3227 -6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 -13.4222 -5.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5711 -11.2366 -4.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9169 -12.5616 -3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > (30) 4-anilinoquinazoline deriv. 16s > (30) HER-2 (erbB-2) > (30) 1592 > (30) 1 > (30) HER2-P28 $$$$ butynamide-substituted 4-anilinoquinazoline 10a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 47 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -4.2945 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9521 -4.8536 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1570 -4.1670 3.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9498 -5.8682 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6334 -4.2353 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2793 -4.8720 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -3.6862 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 -3.5633 3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 -5.1567 3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > (4) 4-anilinoquinazoline deriv. 10a > (4) HER-2 (erbB-2) > (4) 14 > (4) 1 > (4) HER2-P2 $$$$ crotonamide-substituted 4-anilinoquinazoline 16g MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 57 0 0 0 0 0 0 0 0999 V2000 1.6283 -1.5259 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 0.5407 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 0.0962 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -1.1784 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -2.0513 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -1.6556 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.3959 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.4682 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.6397 1.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 0.9159 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -2.7511 1.8704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -3.1226 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -4.2919 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -3.9260 3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -2.6942 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -3.0638 2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -3.8600 3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -2.4813 1.8234 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -2.5226 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -3.8537 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -4.2964 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -4.7709 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -6.0846 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -7.0245 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.1258 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -8.0812 -4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3691 -8.9063 -4.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 -9.6631 -3.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -8.6619 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -7.8981 -1.7839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.2261 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.0254 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.1042 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 1.4380 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -3.3544 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -4.9161 5.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -4.2638 4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -2.0732 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -4.1476 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -2.1658 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -4.3778 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -6.4777 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -7.6325 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 -6.4481 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 -6.5469 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 -6.4500 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -7.5069 -5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 -8.7483 -3.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 -8.2426 -4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 -9.6185 -5.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6475 -10.2190 -3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 -10.3551 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7182 -7.9789 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -9.1986 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 30 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > (32) 4-anilinoquinazoline deriv. 16g > (32) HER-2 (erbB-2) > (32) 1559 > (32) 1 > (32) HER2-P30 $$$$ Structure287 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 43 45 0 0 0 0 0 0 0 0999 V2000 0.0417 1.3977 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -0.0064 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -0.6877 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 0.0135 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 1.4306 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.1174 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.6213 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 0.0588 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 1.3815 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 2.1086 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 2.0911 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.4866 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 4.1345 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.6596 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 3.3724 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 4.8172 -1.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 5.6743 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 7.0022 -1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 7.8656 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 5.2487 -1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 3.5854 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 4.2357 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 5.4350 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 5.9739 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 5.3323 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 3.6746 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 3.2145 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.5525 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.7676 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 3.1972 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 -0.4857 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 4.0062 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 3.0884 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 3.1091 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 5.1570 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 7.6583 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 7.6790 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 8.9078 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 2.6568 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 5.9414 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3209 6.9021 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 5.7588 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2395 2.8030 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 3 0 0 0 0 27 43 1 0 0 0 0 M END > (270) 1 > (270) PMID_12859950 > (270) 2003 > (270) 2.1 > (270) HER2 > (270) 1 > (270) HER2-P328 $$$$ Structure288 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 44 46 0 0 0 0 0 0 0 0999 V2000 0.0066 1.3590 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -0.0338 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 -0.6924 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 0.0214 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 1.4274 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 2.0907 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.5910 -0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 0.1003 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 1.4133 -0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 2.1185 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 2.0292 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.4866 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 4.1344 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 2.5787 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 3.2677 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 4.7047 0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 5.5403 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 6.8610 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 7.7011 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 5.1019 0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 5.4229 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2953 6.0601 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 5.4167 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2195 4.1336 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 3.4930 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 7.4580 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -0.5894 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -1.7640 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1619 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -0.4262 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 3.9993 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 3.0990 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 2.8774 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 5.0547 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 8.7397 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9823 7.6080 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 7.3864 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 5.9259 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 5.9171 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0585 3.6337 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 2.4910 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 8.1789 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4896 7.6011 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 7.6050 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > (271) 2 > (271) PMID_12859950 > (271) 2003 > (271) 6.1 > (271) HER2 > (271) 1 > (271) HER2-P329 $$$$ butynamide-substituted 4-anilinoquinazoline 10k MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 60 0 0 0 0 0 0 0 0999 V2000 1.6286 -1.5235 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 0.5433 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 0.0975 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 -1.1767 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -2.0501 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.6552 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.3956 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4690 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.6368 1.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 0.9178 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.7483 1.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -3.1191 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -4.2871 4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 -3.9220 3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -2.6904 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -3.0593 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -3.8550 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -2.4765 1.8172 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 -2.5228 -0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -3.8538 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -4.2958 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -4.7476 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 -5.4803 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8112 -6.3991 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -7.9250 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.3610 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9083 -10.1508 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4377 -8.7148 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -7.7850 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 -10.2908 -1.8934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -11.6767 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 -12.6316 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 1.2291 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -3.0240 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -0.1044 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 1.4384 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -3.3519 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -4.9110 5.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -4.2600 4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.0698 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 -4.1421 4.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -2.1665 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 -6.2654 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 -6.1847 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -7.2354 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -7.6974 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -9.4748 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -9.5796 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4948 -10.3784 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7231 -10.8404 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -8.4961 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1964 -8.6009 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -11.8103 -2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 -11.8911 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 -12.4980 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 -12.4172 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 -13.6600 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > (34) 4-anilinoquinazoline deriv. 10k > (34) HER-2 (erbB-2) > (34) 183 > (34) 1 > (34) HER2-P32 $$$$ Structure289 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 41 43 0 0 0 0 0 0 0 0999 V2000 0.0412 1.3995 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -0.0046 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -0.6866 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.0140 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 1.4312 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.1187 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -0.6214 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 0.0581 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 1.3808 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 2.1086 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 2.0937 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.4866 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 4.1344 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 2.6628 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 3.3763 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 4.8211 -1.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 5.6788 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 7.0066 -1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 7.8708 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 5.2538 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 3.5856 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 4.2290 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 5.4181 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 5.9666 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 5.3316 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 3.4831 -1.2433 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.5502 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -1.7666 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 3.1985 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 -0.4869 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 4.0063 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8554 3.0973 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 3.1088 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 5.1604 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 7.6684 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 7.6799 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 8.9129 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 2.6570 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 5.9188 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 6.8948 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 5.7609 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > (272) 3 > (272) PMID_12859950 > (272) 2003 > (272) 1.7 > (272) HER2 > (272) 1 > (272) HER2-P330 $$$$ Structure290 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 0.6143 0.3816 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -0.6976 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.9800 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -0.1882 2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 0.9030 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 1.1818 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -0.4335 2.7889 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 0.3231 2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.3518 1.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 1.6834 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 0.6545 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 2.7573 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 3.5906 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.8782 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 1.1587 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 2.3241 -2.7134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 2.7679 -3.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 3.8389 -4.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1430 4.2609 -5.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 2.2012 -3.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 3.0571 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 3.8796 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4798 5.2389 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 5.7727 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 4.9504 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5715 6.0483 0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3234 6.1605 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 5.5511 -1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 5.6667 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8545 6.3885 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2696 6.9968 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 6.8894 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -1.3113 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -1.8129 2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.0113 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8289 0.0961 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 2.9354 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 0.2943 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 1.3636 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 2.7765 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 3.4492 -5.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 4.5185 -4.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 5.1319 -5.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 1.9992 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5877 3.4649 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 6.8309 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 5.3660 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 4.9866 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 5.1926 -3.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4525 6.4771 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1911 7.5597 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8286 7.3647 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > (273) 4 > (273) PMID_12859950 > (273) 2003 > (273) .61 > (273) HER2 > (273) 1 > (273) HER2-P331 $$$$ Structure291 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 58 0 0 0 0 0 0 0 0999 V2000 -0.0425 1.9783 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.7269 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6024 0.0634 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 0.6294 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 1.8917 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 2.5620 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 0.0074 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 0.5591 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 1.7349 0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 2.4357 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 2.6537 -2.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 3.6595 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 4.2644 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 3.2075 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 3.9018 -3.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 5.1775 -4.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 5.9889 -5.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 7.1613 -5.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 7.9842 -6.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 5.6623 -5.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 3.4802 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3034 4.0776 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4013 5.4608 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3052 6.2451 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 5.6493 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5715 6.0483 0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 7.3906 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4941 3.2268 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0699 7.9085 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 9.2735 1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 10.1236 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0767 9.6102 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0823 8.2456 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 0.2854 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -0.8980 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 3.5244 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 0.0296 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 4.1013 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 3.2816 -4.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 4.0869 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 5.4382 -4.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 7.4337 -7.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 8.2390 -5.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 8.8978 -6.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 2.4034 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 7.3218 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 6.2598 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0838 3.0300 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1084 3.7521 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1515 2.2830 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 7.2449 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 9.6771 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5753 11.1906 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 10.2764 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4742 7.8451 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > (274) 5 > (274) PMID_12859950 > (274) 2003 > (274) .093 > (274) HER2 > (274) 1 > (274) HER2-P332 $$$$ Structure292 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 -0.0428 1.9779 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 0.7266 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 0.0631 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 0.6291 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.8915 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 2.5617 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 0.0071 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 0.5588 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 1.7347 0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 2.4355 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 2.6531 -2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 3.6594 -1.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 4.2643 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 3.2067 -3.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 3.9008 -3.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 5.1764 -4.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 5.9877 -5.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 7.1600 -5.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 7.9827 -6.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 5.6610 -5.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 3.4800 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 4.0780 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 5.4623 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 6.2456 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 5.6491 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 6.0506 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 7.3929 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 3.0984 0.3745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 7.9105 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 9.2756 1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5732 10.1259 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0743 9.6128 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0806 8.2482 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.2853 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -0.8984 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 3.5240 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 0.0293 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 4.1013 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 3.2804 -4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 4.0861 -3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 5.4372 -4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 7.4320 -7.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 8.2376 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 8.8962 -6.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 2.4032 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 7.3224 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 6.2594 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 7.2468 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 9.6789 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.1929 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4653 10.2793 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4725 7.8479 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > (275) 6 > (275) PMID_12859950 > (275) 2003 > (275) .066 > (275) HER2 > (275) 1 > (275) HER2-P333 $$$$ Structure293 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 57 0 0 0 0 0 0 0 0999 V2000 -0.0491 1.9751 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 0.7261 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 0.0648 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 0.6307 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 1.8909 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 2.5589 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.0107 0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 0.5624 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 1.7364 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 2.4349 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 2.6482 -2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 3.6568 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 4.2622 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 3.1999 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 3.8917 -3.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 5.1652 -4.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 5.9742 -5.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 7.1446 -5.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 7.9649 -6.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 5.6471 -5.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 3.4787 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 4.0767 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4001 5.4599 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 6.2436 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 5.6472 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 6.0479 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 7.3902 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 3.2265 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0696 7.9181 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 9.2930 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 10.0890 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0794 9.5567 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0808 8.2538 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 0.2849 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -0.8951 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 3.5194 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.0344 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 4.0969 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 3.2684 -4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 4.0798 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 5.4263 -4.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 7.4111 -7.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 8.2224 -5.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 8.8770 -6.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 2.4018 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 7.3203 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 6.2572 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0825 3.0317 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1136 3.7511 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 2.2816 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 7.2720 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 9.7376 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6305 11.1613 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 7.8548 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 33 54 1 0 0 0 0 M END > (276) 7 > (276) PMID_12859950 > (276) 2003 > (276) .042 > (276) HER2 > (276) 1 > (276) HER2-P334 $$$$ Structure294 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0495 1.9738 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 0.7234 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 0.0611 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 0.6274 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 1.8889 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 2.5579 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 0.0065 0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 0.5585 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 1.7336 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 2.4333 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 2.6478 -2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 3.6564 -1.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 4.2620 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 3.2004 -3.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 3.8933 -3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 5.1682 -4.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 5.9782 -5.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 7.1498 -5.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 7.9713 -6.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 5.6511 -5.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 3.4785 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 4.0772 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 5.4616 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 6.2441 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 5.6469 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5714 6.0506 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 7.3930 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 3.0985 0.3708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 7.9214 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0920 9.2966 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6076 10.0921 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0758 9.5594 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 8.2563 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.2818 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.8998 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 3.5195 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 0.0299 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 4.0971 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 3.2716 -4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 4.0795 -3.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 5.4293 -4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 8.2271 -5.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 8.8843 -6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 7.4192 -7.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 2.4016 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 7.3209 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 6.2566 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 7.2756 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7104 9.7415 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 11.1646 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4704 7.8569 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 3 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 33 51 1 0 0 0 0 M END > (277) 8 > (277) PMID_12859950 > (277) 2003 > (277) .055 > (277) HER2 > (277) 1 > (277) HER2-P335 $$$$ Structure295 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 63 67 0 0 0 0 0 0 0 0999 V2000 -0.1807 1.4661 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.0861 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -0.6266 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 0.0351 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 1.4418 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 2.1532 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -0.6251 -0.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.0238 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 1.3363 -0.7238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 2.0844 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 3.5014 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 3.4516 -0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 4.1362 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 4.0846 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 4.5573 -0.3475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3935 5.6700 -1.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 6.8432 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 6.2553 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 5.0629 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 5.6251 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 6.8785 -2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 6.5759 -2.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 4.5761 -1.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 5.4156 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 6.0396 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0963 5.3358 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1018 4.0063 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 3.3831 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 7.7036 -1.8320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2624 5.9500 -1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4545 5.1658 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 6.0076 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8444 5.4780 -1.9468 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9080 6.1764 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7916 7.5002 -2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5375 8.0918 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 7.3244 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 2.0073 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -0.4313 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -1.6989 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -0.5387 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 3.9746 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 3.4400 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 5.0165 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 3.7138 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 7.4886 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 7.3964 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 6.9815 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 5.9093 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 4.2880 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 5.3998 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 7.2706 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 7.6237 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 7.3381 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 5.9629 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 3.4592 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 2.3478 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 4.8145 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3709 4.3102 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8812 5.7083 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6664 8.0671 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4163 9.1247 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4507 7.7523 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 24 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > (278) 5a > (278) PMID_17869514 > (278) 2007 > (278) <0.002 > (278) HER2 > (278) 1 > (278) HER2-P336 $$$$ Structure297 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 62 0 0 0 0 0 0 0 0999 V2000 0.6537 1.0187 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -0.3201 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -0.9687 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -0.2819 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 1.0833 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.7289 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -0.8794 -2.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -0.2085 -3.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 1.0670 -3.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 1.7525 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 3.0367 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 3.0817 -1.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 3.3418 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 3.7048 -2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 5.0632 -3.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 5.6774 -4.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 4.9364 -4.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 3.5796 -4.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 2.9657 -3.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 7.3755 -4.3841 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 5.5410 -5.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 4.7181 -6.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 5.5546 -7.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9298 4.9912 -8.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 5.6837 -9.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3181 7.0367 -9.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4134 7.6643 -8.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 6.9025 -7.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 4.8591 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 5.4651 2.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 5.6045 3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 5.8944 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 6.6206 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 5.6964 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 6.9708 0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 1.5100 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.8566 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -2.0098 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.7204 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 3.5848 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 2.9464 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 2.8889 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 5.6393 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 3.0037 -5.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 1.9091 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1257 4.2808 -5.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 3.9226 -7.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 5.1875 -10.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8325 7.5985 -10.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 8.7206 -8.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 7.3581 -7.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 5.0911 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 5.2571 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 6.5653 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 5.5523 3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 4.7998 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 5.9738 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 7.5253 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 7.4421 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 13 29 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > (280) 8a > (280) PMID_17869514 > (280) 2007 > (280) .004 > (280) HER2 > (280) 1 > (280) HER2-P338 $$$$ Structure298 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 65 0 0 0 0 0 0 0 0999 V2000 -1.8622 2.0754 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.7571 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 0.0756 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 0.7069 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 2.0508 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 2.7310 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 0.0754 -1.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.6945 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 1.9483 -0.9448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 2.6638 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 4.0190 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 3.9699 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 4.5859 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 4.5971 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 5.9739 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 6.5922 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5435 5.8368 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 4.4616 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 3.8432 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 8.3134 -0.9624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 6.4454 -1.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 5.6070 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0928 6.4506 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2720 5.8752 -1.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3586 6.5732 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2974 7.9451 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 8.5857 -1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9533 7.8180 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 6.1000 1.5618 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4734 6.6963 0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 6.3698 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 7.5452 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 8.1586 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 7.8155 0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 9.0158 -1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 6.3978 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 2.5938 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 0.2634 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -0.9489 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 0.1564 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 4.4538 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 4.3741 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 4.1513 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 6.5613 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 3.8745 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 2.7722 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 5.0867 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 4.8775 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3073 6.0668 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1908 8.5113 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9964 9.6568 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 8.2835 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 6.5227 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 5.4631 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 7.1930 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 6.2105 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 8.7383 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 7.3688 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 9.4458 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 5.9542 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 5.9751 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 7.4765 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 29 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > (281) 8b > (281) PMID_17869514 > (281) 2007 > (281) <0.002 > (281) HER2 > (281) 1 > (281) HER2-P339 $$$$ crotonamide-substituted 4-anilinoquinazoline 16i MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -4.0268 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 -4.5756 3.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 -4.2920 5.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8615 -4.8648 4.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2179 -5.0695 3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 -4.1672 3.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6363 -5.2818 5.8395 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4711 -3.4615 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -5.0148 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 -4.0181 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7448 -5.6421 3.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -4.5692 5.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4185 -3.2326 5.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1663 -3.8241 4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7298 -5.5162 4.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8797 -6.1017 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9520 -4.8598 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > (35) 4-anilinoquinazoline deriv. 16i > (35) HER-2 (erbB-2) > (35) 2808 > (35) 1 > (35) HER2-P33 $$$$ Structure300 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 65 0 0 0 0 0 0 0 0999 V2000 0.0826 1.4782 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 0.1948 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -0.3585 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 0.3717 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 1.6810 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 2.2286 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.1325 -1.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.5769 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 1.8030 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 2.3958 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 3.4820 0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 3.6744 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 3.9500 0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7407 4.4446 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 5.8305 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 6.5899 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 5.9672 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 4.5829 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 3.8229 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 8.3227 0.5647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 6.7148 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 6.0080 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5394 6.9942 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7734 6.5541 1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7968 7.3799 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6083 8.7480 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 9.2484 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2745 8.3495 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 5.4458 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 5.6589 -1.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 5.6546 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 5.8588 -1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 6.0779 -3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 5.8623 -0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 6.2648 -3.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 3.7155 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 1.8947 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -0.3746 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.3578 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 0.1403 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 4.0398 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 3.4085 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 6.3147 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0789 4.0990 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 2.7450 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3647 5.3981 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 5.3656 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7936 6.9822 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4503 9.4191 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1468 10.3130 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 8.7038 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 5.8216 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 5.9770 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 6.6663 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 5.2981 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 4.9962 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 5.2088 -3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 6.9630 -3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 6.4117 -4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 4.2570 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 4.0725 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 2.6499 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 29 1 0 0 0 0 13 36 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > (283) 11a > (283) PMID_17869514 > (283) 2007 > (283) <0.002 > (283) HER2 > (283) 1 > (283) HER2-P341 $$$$ acrylamide-substituted 4-anilinoquinazoline 2 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 36 38 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 -3.8204 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > (36) 4-anilinoquinazoline deriv. 2 > (36) EGF-R Tyrosine Kinase > (36) .7 > (36) 1 > (36) HER2-P34 $$$$ crotonamide-substituted 4-anilinoquinazoline 16h MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 0.2834 0.5163 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 0.4252 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -1.5813 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -0.8903 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6016 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9717 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -3.6477 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9735 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.1134 -0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -0.8768 -0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.2445 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 2.6407 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 4.7270 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 3.3476 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 3.3246 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 4.7052 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.4055 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 5.6380 0.7149 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.6904 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 -3.1353 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -2.0464 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -3.8462 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.2983 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -4.0268 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -4.6308 3.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3489 -4.7058 5.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6146 -5.1435 4.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2222 -5.0729 3.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 -4.1672 3.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4847 -5.5656 5.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.9602 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -1.0836 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.7201 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -3.5099 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.7874 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 5.2766 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 2.8187 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 2.7782 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 6.4843 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.5884 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -4.8131 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -2.3314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4711 -3.4615 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6050 -5.0148 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -3.9321 3.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 -5.6188 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 -5.1033 5.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -3.7085 5.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9375 -4.1589 5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4283 -5.8575 4.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9506 -6.0679 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0634 -4.6969 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > (37) 4-anilinoquinazoline deriv. 16h > (37) HER-2 (erbB-2) > (37) 2776 > (37) 1 > (37) HER2-P35 $$$$ Structure328 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 0.0003 1.3682 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 0.2008 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -0.2495 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 0.4689 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.6483 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.0843 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.0723 -2.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 0.7660 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 1.8725 -1.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 2.3527 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 3.5081 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 4.1261 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 5.5078 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 6.1166 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 5.3482 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2941 3.9676 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 3.3570 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 5.9485 0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 7.6162 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 5.0963 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9944 5.9323 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1744 5.3440 0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2944 6.0350 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2689 7.4128 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 8.0670 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8907 7.3076 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -0.4943 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -1.6756 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 1.7958 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 2.9920 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -1.1504 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 2.9825 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 0.4184 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 3.8919 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 6.1063 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 3.3700 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 2.2822 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 7.9017 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 7.9577 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 8.0740 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7025 4.4030 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 4.5348 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2426 5.5179 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1895 7.9730 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9956 9.1429 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9213 7.7837 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -2.1332 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -1.4154 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -2.3792 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 3.2205 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 2.8517 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 3.8164 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > (309) 4 > (309) PMID_16055332 > (309) 2005 > (309) .056 > (309) HER2 > (309) 1 > (309) HER2-P367 $$$$ Structure329 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 67 71 0 0 0 0 0 0 0 0999 V2000 0.3358 0.9861 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -0.3506 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -0.8126 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 0.0678 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 1.4260 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.8751 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -0.3361 1.5466 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 0.5133 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 1.7890 1.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 2.2917 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 3.6239 0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 4.4298 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 5.7694 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 6.5636 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 6.0236 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 4.6853 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 3.8884 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9395 6.8064 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 8.0175 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2190 6.1846 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3012 7.1990 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5667 6.8358 1.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5469 7.6890 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2780 9.0055 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9588 9.4245 1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9558 8.5007 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -1.2081 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -2.5643 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 3.1738 -0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 3.5630 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 5.0709 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 5.4917 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 5.1519 -3.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 3.7036 -3.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 3.2294 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 5.6654 -4.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 1.3268 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -1.8496 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 0.1552 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 4.0022 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 6.1902 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9976 4.2656 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 2.8467 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 8.1212 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 8.5869 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 8.3962 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3033 5.3669 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3279 5.7944 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5716 7.3548 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0850 9.6993 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7187 10.4473 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 8.7922 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -3.1404 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 -2.9897 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -2.5971 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 3.0283 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 5.3090 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 5.6039 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 4.9686 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 6.5672 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 3.1889 -3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 3.4803 -4.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 3.7335 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 2.1519 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 6.7500 -4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 5.3998 -5.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 5.2273 -3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > (310) 7 > (310) PMID_16055332 > (310) 2005 > (310) .005 > (310) HER2 > (310) 1 > (310) HER2-P368 $$$$ butynamide-substituted 4-anilinoquinazoline 10d MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 53 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -4.2945 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9366 -3.0548 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8039 -5.0649 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4187 -6.2956 2.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7648 -4.1908 2.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3916 -3.2996 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6395 -2.4747 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0316 -2.4703 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2904 -5.3824 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9322 -5.9781 3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3151 -6.8672 3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7342 -6.9183 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0392 -3.3140 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6612 -4.7624 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2783 -3.8733 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > (38) 4-anilinoquinazoline deriv. 10d > (38) HER-2 (erbB-2) > (38) 113 > (38) 1 > (38) HER2-P36 $$$$ Structure331 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 60 0 0 0 0 0 0 0 0999 V2000 0.3316 0.9808 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -0.3501 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -0.8136 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 0.0589 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 1.4173 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.8708 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.3529 1.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.4895 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.7661 1.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 2.2766 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 3.6090 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 4.4071 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 5.7477 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 6.5343 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 5.9856 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 4.6462 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 3.8570 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 6.7609 1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 7.9894 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 6.1304 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3595 7.1527 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 3.1693 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 3.5608 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 5.0691 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.4922 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.1514 -3.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 3.7027 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 3.2262 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 5.6668 -4.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 1.3216 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -1.0291 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -1.8513 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 0.1246 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 3.9931 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 6.1752 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0173 4.2198 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 2.8144 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 8.0934 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 8.5529 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 8.3742 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 5.3121 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3567 5.7394 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2789 7.9710 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2560 7.5437 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 6.6718 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 3.0280 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 5.3080 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 5.6002 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 4.9711 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 6.5680 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 3.1900 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 3.4788 -4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 3.7283 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 2.1484 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 6.7517 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 5.4005 -5.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 5.2309 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > (312) 10b > (312) PMID_16055332 > (312) 2005 > (312) 1.1 > (312) HER2 > (312) 1 > (312) HER2-P370 $$$$ Structure332 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 59 63 0 0 0 0 0 0 0 0999 V2000 0.3320 0.9804 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -0.3506 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.8140 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 0.0584 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 1.4169 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 1.8703 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -0.3533 1.5406 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 0.4890 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 1.7657 1.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 2.2762 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 3.6086 0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 4.4067 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 5.7472 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 6.5338 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 5.9851 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 4.6458 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 3.8567 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 6.7605 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 7.9888 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2533 6.1300 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3431 7.1370 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 3.1689 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 3.5603 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 5.0692 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 5.4919 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 5.1266 -3.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 3.7221 -3.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 3.2284 -2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6059 6.7653 1.3453 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5925 7.6117 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3334 8.9300 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0173 9.3580 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0073 8.4410 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.3211 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 -1.0296 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -1.8518 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 0.1242 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 3.9927 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 6.1746 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 4.2195 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 2.8141 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 8.0927 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 8.5524 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 8.3737 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 5.3117 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3568 5.7393 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 3.0272 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 5.3072 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 5.6002 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 4.9913 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 6.5716 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 3.1983 -3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 3.5269 -4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 3.7222 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 2.1498 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6147 7.2706 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1456 9.6182 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7848 10.3823 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9711 8.7395 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 29 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > (313) 10c > (313) PMID_16055332 > (313) 2005 > (313) .024 > (313) HER2 > (313) 1 > (313) HER2-P371 $$$$ Structure336 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 63 67 0 0 0 0 0 0 0 0999 V2000 0.3316 0.9808 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -0.3501 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -0.8136 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 0.0589 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 1.4173 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.8708 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -0.3529 1.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.4895 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.7661 1.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 2.2766 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 3.6090 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 4.4071 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 5.7477 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 6.5343 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 5.9856 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 4.6462 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 3.8570 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9783 6.7609 1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 7.9894 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 6.1304 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3429 7.1373 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6057 6.7655 1.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 7.6120 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3332 8.9303 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0172 9.3584 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0072 8.4414 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 3.1693 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 3.5608 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 5.0691 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.4922 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.1514 -3.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 3.7027 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 3.2262 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 5.6668 -4.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 1.3216 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -1.0291 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -1.8513 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 0.1246 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 3.9931 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 6.1752 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0173 4.2198 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 2.8144 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 8.0934 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 8.5529 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 8.3742 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 5.3121 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3567 5.7394 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6145 7.2708 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1455 9.6186 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7847 10.3827 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 8.7400 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 3.0280 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 5.3080 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 5.6002 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 4.9711 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 6.5680 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 3.1900 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 3.4788 -4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 3.7283 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 2.1484 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 6.7517 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 5.4005 -5.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 5.2309 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > (317) 12d > (317) PMID_16055332 > (317) 2005 > (317) .07 > (317) HER2 > (317) 1 > (317) HER2-P375 $$$$ Structure337 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 48 0 0 0 0 0 0 0 0999 V2000 -0.0567 1.4606 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 0.2075 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -0.3732 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 0.2967 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 1.5743 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 2.1515 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -0.2359 1.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 0.4174 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.6121 1.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 2.2287 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 3.4741 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 4.1248 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 5.5079 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 6.1493 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 5.4107 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3131 4.0292 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 3.3866 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 6.0421 0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 7.8786 0.4313 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7324 5.2201 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9590 6.0879 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1539 5.5304 0.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2548 6.2498 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1926 7.6261 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9533 8.2483 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8188 7.4596 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 3.3747 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 3.8937 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 1.8965 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 -0.3154 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -1.3476 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -0.0404 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 3.8992 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 6.0823 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2279 3.4553 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 2.3108 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7010 4.5225 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 4.6630 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2161 5.7576 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0977 8.2097 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8741 9.3222 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8374 7.9104 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 4.8750 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 3.2182 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 3.9840 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > (318) 14 > (318) PMID_16055332 > (318) 2005 > (318) .024 > (318) HER2 > (318) 1 > (318) HER2-P376 $$$$ crotonamide-substituted 4-anilinoquinazoline 16q MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 54 56 0 0 0 0 0 0 0 0999 V2000 1.6283 -1.5259 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 0.5407 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 0.0962 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -1.1784 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -2.0513 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -1.6556 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.3959 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.4682 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.6397 1.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 0.9159 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -2.7511 1.8704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -3.1226 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -4.2919 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -3.9260 3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -2.6942 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -3.0638 2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -3.8600 3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -2.4813 1.8234 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -2.5226 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -3.8537 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -4.2964 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -4.7709 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -6.0846 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -7.0245 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 -8.9791 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -10.0025 -2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -10.6299 -2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -11.6087 -3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 -7.8981 -1.7839 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 -7.1260 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.2261 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -3.0254 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.1042 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 1.4380 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -3.3544 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -4.9161 5.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -4.2638 4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -2.0732 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -4.1476 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -2.1658 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 -4.3778 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -6.4777 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -7.6325 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 -6.4481 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6546 -8.5647 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 -9.4664 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 -10.7571 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 -9.4985 -3.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 -12.0381 -3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -12.3966 -3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 -11.1379 -4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 -6.3775 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -7.7970 -3.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -6.6307 -3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > (39) 4-anilinoquinazoline deriv. 16q > (39) HER-2 (erbB-2) > (39) 634 > (39) 1 > (39) HER2-P37 $$$$ 4-anilinoquinazoline deriv. 20 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 48 51 0 0 0 0 0 0 0 0999 V2000 0.2860 0.5172 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 0.4245 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5812 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -0.8893 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.5997 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.9698 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -3.6467 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -2.9734 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 1.1134 -0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -0.8776 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 1.2463 -0.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 2.6425 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 4.7293 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 3.3500 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 3.3257 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 4.7063 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 5.4071 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 5.6382 0.7139 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 -3.6876 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -3.1317 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -2.0427 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 -3.8416 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7032 -3.9188 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -5.0478 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -5.1841 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 -3.2725 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -5.9022 0.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -7.1614 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 0.9588 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.0810 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -4.7191 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -3.5105 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 0.7899 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 5.2795 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 2.8216 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.7788 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 6.4860 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.5856 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4828 -3.1733 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 -4.3270 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7467 -5.6393 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9674 -4.6243 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6234 -5.0476 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -5.7677 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -2.3039 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -6.9452 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -7.7736 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7180 -7.6997 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > (40) 4-anilinoquinazoline deriv. 20 > (40) HER-2 (erbB-2) > (40) 5042 > (40) 1 > (40) HER2-P38 $$$$ 6-alkoxy-4-anilinoquinazoline 8b MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 57 59 0 0 0 0 0 0 0 0999 V2000 -0.0235 1.4255 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.4403 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 2.0806 -0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 0.1322 -0.5087 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.6289 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 0.0094 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -0.7617 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -2.1364 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -2.7605 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -2.0289 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 2.1050 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 3.4984 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 5.6143 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 4.2368 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 4.1437 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 5.5337 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 6.2662 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -2.8922 0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -4.3112 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -4.9878 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -6.5071 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 -7.1838 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -8.6425 0.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6390 -9.3271 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -10.8411 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 -13.4314 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4753 -11.3994 2.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0060 -11.6865 0.9526 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 -11.4077 -0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 6.2073 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 6.7595 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 2.0216 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0999 -0.2844 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -3.8390 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -2.5262 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 1.6157 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 6.1828 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 3.7322 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 3.5716 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 7.3430 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 -4.6143 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -4.6083 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -4.6847 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -4.6907 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -6.8103 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -6.8043 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -6.8806 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -6.8867 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 -8.9421 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -9.0388 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 -9.0449 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -11.1294 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -11.1234 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7946 -13.6375 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3940 -14.0617 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 -13.6436 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 7.2535 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 2 0 0 0 0 30 31 3 0 0 0 0 31 57 1 0 0 0 0 M END > (41) 6-alkoxy-4-anilinoquinazoline 8b > (41) HER-2 (erbB-2) > (41) 234 > (41) 1 > (41) HER2-P39 $$$$ butynamide-substituted 4-anilinoquinazoline 10g MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 55 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9625 -3.7648 3.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9294 -2.8126 3.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2116 -3.5687 4.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8254 -4.1512 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8035 -5.0646 2.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -4.2945 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 -3.2260 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -4.5891 3.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4649 -2.4318 4.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 -1.9809 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9763 -4.3767 4.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9204 -2.8836 4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7155 -4.7267 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0963 -3.3405 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5434 -5.8827 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2324 -5.4697 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > (5) 4-anilinoquinazoline deriv. 10g > (5) HER-2 (erbB-2) > (5) 73 > (5) 1 > (5) HER2-P3 $$$$ 6-Thiazolylquinazoline 1 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 51 54 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3866 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 1.9677 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 0.7004 0.4218 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.0710 0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -0.4793 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 -1.9565 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -2.5981 -0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -4.0421 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -4.6740 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -6.9861 -3.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -6.4571 -1.6988 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -6.6553 -1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -7.0477 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 2.1530 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.4884 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.5466 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 4.2725 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 3.6265 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 2.2200 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 1.5986 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 3.6760 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 4.3054 -0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 2.3659 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2331 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3504 -0.3474 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8352 -2.1916 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 -1.6195 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3752 0.3455 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6258 -0.2302 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8571 -1.4980 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0806 -2.0591 0.5529 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.9074 0.6345 1.7365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 3.0228 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.1101 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -2.3950 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -2.4154 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -4.2102 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -4.4951 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -4.5059 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -4.2210 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -6.4651 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -8.0612 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -6.7500 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 0.4160 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 4.0500 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 5.3447 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8353 4.2548 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.3246 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0165 -3.1810 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 -2.1613 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 1.3331 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > (42) 6-Thiazolylquinazoline 1 > (42) HER-2 (erbB-2) > (42) 200 > (42) 1 > (42) HER2-P40 $$$$ 6-Thiazolylquinazoline 4 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 72 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3862 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.9671 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.6997 0.4221 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 0.0705 0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -0.4799 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -1.9571 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -2.5984 -0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -4.0424 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -4.6741 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -6.9859 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -6.4572 -1.6997 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -6.6557 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -7.0479 -1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 2.1527 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.4883 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 3.5462 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 4.2722 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 3.6263 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 2.2199 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 1.5985 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 3.6761 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 4.3053 -0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 2.3657 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2333 0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 -0.3476 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8346 -2.1922 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5834 -1.6200 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3766 0.3460 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6271 -0.2277 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8595 -1.4964 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0913 -2.0606 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0996 -1.2877 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3877 -2.0692 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8426 -3.6204 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6609 -2.9034 2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2986 -1.9474 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7505 -3.5033 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4799 -2.6642 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4732 -2.5307 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7666 -2.7340 -0.3966 F 0 0 0 0 0 0 0 0 0 0 0 0 -15.3812 -1.2491 -1.4431 F 0 0 0 0 0 0 0 0 0 0 0 0 -15.1939 -3.4849 -1.8737 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 3.0222 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.1110 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -2.3957 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -2.4155 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -4.2108 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -4.4955 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 -4.5057 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -4.2210 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1942 -6.4648 -3.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -8.0610 -3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -6.7495 -3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.4160 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 4.0496 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 5.3444 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8349 4.2549 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.3244 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0152 -3.1817 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 -2.1617 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1957 1.3336 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4243 0.3114 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7824 -1.0641 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2544 -0.3566 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0562 -4.2722 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9512 -2.9954 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0872 -1.2920 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6736 -4.0633 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 11 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 M END > (43) 6-Thiazolylquinazoline 4 > (43) HER-2 (erbB-2) > (43) 550 > (43) 1 > (43) HER2-P41 $$$$ 6-alkoxy-4-anilinoquinazoline 8d MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 68 71 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4127 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 1.3821 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.0359 0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 0.0908 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -0.6378 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.0161 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -0.7212 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -2.0782 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 -2.7178 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -2.0191 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 2.1050 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 3.4982 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 5.6201 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 4.2437 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 4.1408 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 5.5175 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 6.2562 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -2.8010 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -4.2031 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -4.8433 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -6.3444 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -6.9846 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 -8.4259 -2.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 -9.0753 -2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -10.5719 -2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 -13.1036 -3.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8978 -11.2873 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -11.3739 -2.7588 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 -10.8770 -3.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 8.6470 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 9.4503 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 9.6420 -2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 9.3421 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 8.8444 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 8.9525 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 8.0125 0.5079 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 8.3218 1.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 8.4291 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 1.9374 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -0.2318 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -3.7820 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -2.5280 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 1.6247 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 6.2002 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 3.7474 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 3.5645 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 6.0177 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -4.3608 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -4.6587 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -4.6856 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 -4.3877 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -6.5021 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -6.8000 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -6.8269 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 -6.5290 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 -8.5989 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -8.9321 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 -8.6342 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 -10.7152 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 -11.0131 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 -13.4703 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5484 -13.7076 -3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -13.1724 -3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 9.6845 -4.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 10.0308 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 9.4919 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9865 8.6095 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 8.8028 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 28 29 2 0 0 0 0 30 36 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 37 2 0 0 0 0 M END > (44) 6-alkoxy-4-anilinoquinazoline 8d > (44) HER-2 (erbB-2) > (44) 147 > (44) 1 > (44) HER2-P42 $$$$ Tarceva MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 54 0 0 0 0 0 0 0 0999 V2000 0.0158 1.3608 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -0.6909 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.0028 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 2.0842 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 1.3977 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 3.4992 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 3.4260 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 4.1097 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 2.1149 -0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 4.2250 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 5.6174 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 7.7735 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 6.3968 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 6.2208 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 8.3838 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 7.6100 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -0.0045 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 -0.7061 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -2.0493 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 0.0499 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -0.9044 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -1.6486 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -2.5746 2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -2.6906 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -4.2085 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -4.6073 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -6.0145 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 8.2405 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 8.7575 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 1.8800 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -0.5392 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 3.9720 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 3.7689 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 8.3739 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 5.9248 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 5.6170 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2488 9.4601 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 0.6767 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 0.6797 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -0.3306 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 -1.5903 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 -3.0994 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 -2.0355 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -3.2951 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 -2.3926 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -2.3962 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 -4.6973 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -4.4969 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -6.5408 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -6.3404 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -6.2356 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 9.2198 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 4 1 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 3 0 0 0 0 29 52 1 0 0 0 0 M END > (45) Tarceva > (45) HER-2 (erbB-2) > (45) 760 > (45) 1 > (45) HER2-P43 $$$$ 6-alkoxy-4-anilinoquinazoline 10a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 50 53 0 0 0 0 0 0 0 0999 V2000 -0.2472 2.2867 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.1252 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3734 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.7834 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.9455 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.6965 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.3922 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 3.2372 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.7299 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 4.5567 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.4100 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 3.9103 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 4.7338 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 5.0574 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 5.4236 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 5.1832 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5227 6.0480 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 6.2058 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3094 6.5057 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 7.2588 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 6.8203 -5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 5.0141 -4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.7590 -5.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 7.1058 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 7.5535 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 8.1662 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2455 8.5963 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5243 8.3527 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.8764 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.8049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.5344 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.1957 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 3.6041 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.9430 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.5199 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 4.8085 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.7699 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.6615 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.7005 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 5.4650 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 4.8356 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 6.3903 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9188 7.7313 -4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 6.9455 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 7.4517 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3518 9.0370 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6999 9.1055 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0699 7.8435 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0329 8.6609 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > (46) 6-alkoxy-4-anilinoquinazoline 10a > (46) HER-2 (erbB-2) > (46) 347 > (46) 1 > (46) HER2-P44 $$$$ 6-Thiazolylquinazoline 3 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 67 72 0 0 0 0 0 0 0 0999 V2000 -0.0320 1.3879 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.9692 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 0.7027 0.4298 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.0727 0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -0.4771 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -1.9537 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -2.5987 -0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -4.0423 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -4.6778 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -6.9939 -3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 -6.4603 -1.6725 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -6.6567 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -7.0497 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 2.1537 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 1.4889 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.5468 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 4.2721 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 3.6259 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 2.2198 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 1.5982 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 3.6747 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 4.3042 -0.3971 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 2.3647 -0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2332 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3515 -0.3477 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -2.2105 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 -1.6266 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3676 0.3451 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8538 -1.5313 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6323 -0.2430 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8992 0.1872 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7641 -0.7708 1.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1655 -1.8410 0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8306 -3.0941 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6804 -4.0886 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4917 -5.0591 3.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6295 -4.1470 2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5966 -4.9462 1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4588 -5.8585 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4046 -5.9127 3.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 3.0241 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.1057 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -2.3911 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -2.4177 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -4.2088 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -4.4941 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -4.5113 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -4.2259 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -6.4739 -3.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -8.0690 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -6.7593 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 0.4169 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 4.0504 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 5.3441 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 4.2531 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.3242 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9727 -3.2007 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7764 -2.1602 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 1.3328 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0862 1.1314 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8891 -2.9049 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3757 -3.4963 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2329 -5.1045 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4784 -3.4797 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8576 -4.9039 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6124 -6.5290 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2970 -6.6254 4.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > (47) 6-Thiazolylquinazoline 3 > (47) HER-2 (erbB-2) > (47) 28 > (47) 1 > (47) HER2-P45 $$$$ 6-alkoxy-4-anilinoquinazoline 8c MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 57 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4127 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.3820 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.0359 0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.0907 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -0.6379 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.0160 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -0.7212 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -2.0782 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 -2.7178 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -2.0192 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 2.1050 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 3.4993 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 5.6206 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 4.2441 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 4.1410 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 5.5189 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 6.2590 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -2.8010 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -4.2030 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -4.8432 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -6.3443 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -6.9845 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -8.4258 -2.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 -9.0752 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 -10.5718 -2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 -13.1035 -3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 -11.2871 -1.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1412 -11.3738 -2.7610 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6985 -10.8768 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 6.3224 1.8500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 7.6056 0.4746 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 1.9373 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.2318 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -3.7821 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 -2.5282 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.6247 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 6.1996 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 3.7470 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 3.5641 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -4.3608 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -4.6587 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -4.6855 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 -4.3876 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -6.5021 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -6.7999 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -6.8268 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 -6.5289 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -8.5988 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3775 -8.9320 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 -8.6341 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 -10.7151 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 -11.0129 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 -13.4701 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 -13.7074 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 -13.1723 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 28 29 2 0 0 0 0 M END > (48) 6-alkoxy-4-anilinoquinazoline 8c > (48) HER-2 (erbB-2) > (48) 210 > (48) 1 > (48) HER2-P46 $$$$ 6-alkoxy-4-anilinoquinazoline 8f MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 71 75 0 0 0 0 0 0 0 0999 V2000 -0.0237 1.4258 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 1.4409 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 2.0810 -0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 0.1328 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -0.6285 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 0.0096 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -0.7617 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 -2.1364 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -2.7602 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -2.0284 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 2.1049 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 3.5004 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 5.5992 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 4.2382 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 4.1394 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -2.8923 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -4.3113 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -4.9882 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -6.5074 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 -7.1843 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -8.6430 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 -9.3278 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -10.8417 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 -13.4323 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4699 -11.4003 2.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0025 -11.6874 0.9614 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -11.4087 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 6.2693 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 5.5347 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 6.5107 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 7.6948 1.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 7.5923 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 8.7166 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 8.9995 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 9.5214 3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 10.1524 3.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 9.8918 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 8.3708 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 8.6312 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 8.0134 2.5595 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 2.0223 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -0.2845 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -3.8388 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -2.5255 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 1.6155 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 6.1574 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 3.7264 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.5672 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -4.6144 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -4.6083 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -4.6851 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 -4.6911 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -6.8105 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -6.8045 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 -6.8812 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 -6.8873 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -8.9426 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 -9.0396 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3258 -9.0456 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -11.1299 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -11.1239 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 -13.6383 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 -14.0627 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 -13.6443 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 6.2905 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 9.5995 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 8.4656 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 9.7248 4.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 10.8467 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 10.3857 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 7.6770 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 29 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 26 27 2 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 35 39 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 M END > (51) 6-alkoxy-4-anilinoquinazoline 8f > (51) HER-2 (erbB-2) > (51) 19 > (51) 1 > (51) HER2-P49 $$$$ crotonamide-substituted 4-anilinoquinazoline 17 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 39 41 0 0 0 0 0 0 0 0999 V2000 0.2489 0.5032 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 0.4327 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -1.5840 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -0.9039 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -1.6259 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -2.9959 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -3.6612 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -2.9763 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 1.1109 -0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -0.8693 -0.6448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 1.2212 -0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 2.6179 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 4.6973 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 3.3175 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 3.3094 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 4.6905 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 5.3835 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 5.6338 0.7283 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -3.7254 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -3.1806 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -2.0918 1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -3.3650 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -3.9027 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -5.2517 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 0.9761 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -1.1162 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -4.7338 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -3.5045 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 0.7566 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 5.2413 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 2.7825 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.7687 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 6.4626 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -4.6233 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 -3.8953 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2756 -2.3982 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -5.5254 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 -5.9968 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -5.2085 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > (6) 4-anilinoquinazoline deriv. 17 > (6) EGF-R Tyrosine Kinase > (6) 1.2 > (6) 1 > (6) HER2-P4 $$$$ 6-Thiazolylquinazoline 2 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 69 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3864 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.9674 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.7000 0.4221 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0707 0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -0.4797 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.9568 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -2.5982 -0.6349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -4.0422 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -4.6738 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -6.9856 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -6.4569 -1.6997 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -6.6554 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -7.0477 -1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 2.1529 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.4883 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.5464 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 4.2723 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 3.6264 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 2.2199 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 1.5985 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9305 3.6761 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 4.3053 -0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0343 2.3657 -0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2333 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 -0.3476 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8346 -2.1922 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 -1.6200 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 0.3459 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6268 -0.2277 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8594 -1.4964 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0911 -2.0607 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0992 -1.2878 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3872 -2.0693 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8416 -3.6205 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6601 -2.9036 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2984 -1.9475 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4799 -2.6643 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7500 -3.5033 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 3.0224 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -2.1107 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -2.3955 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -2.4153 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -4.2105 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -4.4953 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -4.5055 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -4.2207 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -6.4645 -3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -8.0607 -3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 -6.7493 -3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.4160 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 4.0497 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 5.3445 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 4.2549 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.3244 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 -3.1817 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.1617 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1952 1.3336 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4238 0.3113 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7816 -1.0642 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2541 -0.3566 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0547 -4.2726 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9501 -2.9956 3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0873 -1.2920 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1920 -2.5686 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6731 -4.0634 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > (52) 6-Thiazolylquinazoline 2 > (52) HER-2 (erbB-2) > (52) 48 > (52) 1 > (52) HER2-P50 $$$$ 6-alkoxy-4-anilinoquinazoline 13a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 72 0 0 0 0 0 0 0 0999 V2000 -0.2472 2.2867 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.1252 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3734 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.7834 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.9455 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.6965 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.3922 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 3.2372 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.7299 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 4.5567 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.4100 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 3.9103 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 4.7338 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 5.0574 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 5.4236 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 5.1832 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5227 6.0480 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 6.2058 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3094 6.5057 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 7.2588 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 6.8203 -5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 5.0141 -4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.7590 -5.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 7.1058 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 7.5535 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 8.1662 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2563 8.6029 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5894 9.2589 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2812 9.6782 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6600 10.0943 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4219 10.2835 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8248 10.9585 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7876 9.7333 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1245 10.7973 0.6772 S 0 0 0 0 0 0 0 0 0 0 0 0 21.0920 12.0832 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5408 10.7477 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.8764 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.8049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.5344 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.1957 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 3.6041 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.9430 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.5199 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 4.8085 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.7699 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.6615 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.7005 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 5.4650 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 4.8356 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 6.3903 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9188 7.7313 -4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 6.9455 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 7.4517 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3518 9.0370 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6360 9.3174 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 7.7321 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2098 8.5444 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 10.1298 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1526 9.3282 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6476 11.0344 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9293 11.0496 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4343 9.3434 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7665 9.9986 2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8671 11.2690 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2615 11.7048 2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5462 10.3891 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0749 11.0392 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4520 11.6084 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 35 36 2 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > (53) 6-alkoxy-4-anilinoquinazoline 13a > (53) HER-2 (erbB-2) > (53) 1778 > (53) 1 > (53) HER2-P51 $$$$ 6-alkoxy-4-anilinoquinazoline 12a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 69 0 0 0 0 0 0 0 0999 V2000 -0.2472 2.2867 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.1252 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3734 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.7834 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.9455 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.6965 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.3922 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 3.2372 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.7299 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 4.5567 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.4100 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 3.9103 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 4.7338 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 5.0574 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 5.4236 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 5.1832 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5227 6.0480 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 6.2058 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3094 6.5057 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 7.2588 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 6.8203 -5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 5.0141 -4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.7590 -5.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 7.1058 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 7.5535 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 8.1662 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2563 8.6029 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5894 9.2589 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2812 9.6782 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5681 10.3138 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2574 10.7359 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4733 11.9307 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7034 10.5469 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8466 11.5207 0.6112 S 0 0 0 0 0 0 0 0 0 0 0 0 20.5954 12.7304 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.8764 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.8049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.5344 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.1957 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 3.6041 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.9430 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.5199 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 4.8085 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.7699 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.6615 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.7005 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 5.4650 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 4.8356 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 6.3903 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9188 7.7313 -4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 6.9455 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 7.4517 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3518 9.0370 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6360 9.3174 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 7.7321 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2098 8.5444 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 10.1298 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6997 10.2912 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2022 9.6066 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3978 11.1919 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6233 11.4431 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4277 9.8577 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5785 11.0174 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4440 12.4182 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7740 12.6028 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 35 36 2 0 0 0 0 M END > (54) 6-alkoxy-4-anilinoquinazoline 12a > (54) HER-2 (erbB-2) > (54) 234 > (54) 1 > (54) HER2-P52 $$$$ 4-anilinoquinazoline 4a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 43 46 0 0 0 0 0 0 0 0999 V2000 -0.5778 2.5159 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 1.1529 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.3138 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 0.8379 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 2.2010 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 3.0399 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.7723 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 3.0892 -1.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 3.6182 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 3.9488 -3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 3.8324 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 4.3700 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 4.6963 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 4.4861 -3.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5914 4.9386 -3.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0061 3.7431 -5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8491 5.5724 -3.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6456 5.2184 -4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3153 6.5257 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3291 6.7552 -3.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8943 5.8294 -4.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2272 4.0422 -4.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1765 4.3017 -5.3235 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5478 7.1084 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0072 8.0358 -1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 3.1719 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.7434 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -0.7512 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 0.1823 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 4.1049 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 3.6767 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 2.0394 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 3.7855 -4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 3.5789 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 4.5371 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 4.7427 -4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0852 5.8320 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6599 3.0093 -5.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 6.8028 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2923 7.2228 -3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5102 5.5667 -5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5209 7.6641 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > (55) 4-anilinoquinazoline 4a > (55) HER-2 (erbB-2) > (55) 263 > (55) 1 > (55) HER2-P53 $$$$ 6-alkoxy-4-anilinoquinazoline 8a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 72 0 0 0 0 0 0 0 0999 V2000 -0.2472 2.2867 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.1252 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3734 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.7834 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.9455 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.6965 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.3922 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 3.2372 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.7299 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 4.5567 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.4100 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 3.9103 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 4.7338 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 5.0574 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 5.4236 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 5.1832 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5227 6.0480 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 6.2058 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3094 6.5057 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 7.2588 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 6.8203 -5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 5.0141 -4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.7590 -5.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 7.1058 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 7.5535 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 8.1662 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2563 8.6029 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5894 9.2589 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3099 9.6956 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3110 10.7585 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5898 10.3255 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6358 11.4081 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0323 12.6676 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5264 11.9428 1.9976 S 0 0 0 0 0 0 0 0 0 0 0 0 20.7789 12.9748 2.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8868 10.7912 2.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.8764 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.8049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.5344 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.1957 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 3.6041 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.9430 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.5199 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 4.8085 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.7699 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.6615 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.7005 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 5.4650 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 4.8356 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 6.3903 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9188 7.7313 -4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 6.9455 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 7.4517 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3518 9.0370 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6360 9.3174 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 7.7321 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2098 8.5444 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 10.1298 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6895 10.4102 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4939 8.8248 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7045 11.4804 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5089 9.8950 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1572 9.7051 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2423 10.6862 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4379 12.2716 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7639 13.4941 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6694 13.0357 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5683 11.9087 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 36 2 0 0 0 0 M END > (56) 6-alkoxy-4-anilinoquinazoline 8a > (56) HER-2 (erbB-2) > (56) 95 > (56) 1 > (56) HER2-P54 $$$$ 6-Thiazolylquinazoline 6 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 69 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3865 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 1.9675 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.7002 0.4227 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0709 0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -0.4795 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -1.9566 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -2.5982 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -4.0422 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -4.6740 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -6.9861 -3.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 -6.4571 -1.6978 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -6.6554 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -7.0478 -1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 2.1529 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.4884 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.5464 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 4.2723 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 3.6264 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 2.2199 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 1.5986 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 3.6761 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 4.3053 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 2.3658 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2333 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 -0.3476 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 -1.6201 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3758 0.3456 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6268 -0.2280 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8601 -1.4961 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0922 -2.0598 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0995 -1.2868 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3880 -2.0677 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8419 -3.6197 2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6603 -2.9023 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2994 -1.9446 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7522 -3.5023 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4829 -2.6621 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8351 -2.1926 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1262 -3.7832 -0.8236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.3747 -2.5423 -0.7626 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 3.0226 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.1103 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -2.3952 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -2.4154 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -4.2104 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -4.4952 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -4.5058 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -4.2210 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -6.4651 -3.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -8.0612 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -6.7499 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.4160 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 4.0498 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 5.3445 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 4.2549 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.3244 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -2.1614 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1945 1.3332 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4234 0.3113 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7812 -1.0639 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2544 -0.3553 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0534 -4.2718 3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9496 -2.9944 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0885 -1.2888 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6746 -4.0633 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 38 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 38 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > (57) 6-Thiazolylquinazoline 6 > (57) HER-2 (erbB-2) > (57) 14 > (57) 1 > (57) HER2-P55 $$$$ 6-alkoxy-4-anilinoquinazoline 14a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 62 65 0 0 0 0 0 0 0 0999 V2000 -0.2472 2.2867 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.1252 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3734 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.7834 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.9455 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.6965 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.3922 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 3.2372 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.7299 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 4.5567 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.4100 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 3.9103 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 4.7338 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 5.0574 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 5.4236 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 5.1832 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5227 6.0480 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 6.2058 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3094 6.5057 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 7.2588 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 6.8203 -5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 5.0141 -4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.7590 -5.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 7.1058 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 7.5535 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 8.1662 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2563 8.6029 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5894 9.2589 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3099 9.6956 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5863 10.3238 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3969 10.7891 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0696 10.6879 1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7099 11.4353 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5062 10.5182 -0.3712 F 0 0 0 0 0 0 0 0 0 0 0 0 20.4737 12.5530 -0.4845 F 0 0 0 0 0 0 0 0 0 0 0 0 21.3687 11.8346 1.4909 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.8764 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.8049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.5344 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.1957 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 3.6041 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.9430 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.5199 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 4.8085 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.7699 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.6615 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.7005 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 5.4650 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 4.8356 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 6.3903 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9188 7.7313 -4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 6.9455 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 7.4517 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3518 9.0370 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6360 9.3174 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 7.7321 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2098 8.5444 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 10.1298 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6895 10.4102 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4939 8.8248 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8480 10.4048 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > (58) 6-alkoxy-4-anilinoquinazoline 14a > (58) HER-2 (erbB-2) > (58) 117 > (58) 1 > (58) HER2-P56 $$$$ 6-alkoxy-4-anilinoquinazoline 7a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 74 77 0 0 0 0 0 0 0 0999 V2000 -0.2472 2.2867 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.1252 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3734 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.7834 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 1.9455 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 2.6965 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 2.3922 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 3.2372 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 3.7299 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 4.5567 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 3.4100 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 3.9103 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 4.7338 -1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 5.0574 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 5.4236 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0553 5.1832 -5.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5227 6.0480 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9788 6.2058 -4.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3094 6.5057 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 7.2588 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 6.8203 -5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 5.0141 -4.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 5.7590 -5.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 7.1058 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2908 7.5535 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5358 8.1662 -2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2563 8.6029 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5894 9.2589 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3099 9.6956 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6511 11.7679 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5863 10.3238 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7009 9.5731 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6473 8.3776 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0163 9.2445 -0.7970 F 0 0 0 0 0 0 0 0 0 0 0 0 18.9499 12.4886 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3865 14.9144 2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0301 14.2768 0.4958 S 0 0 0 0 0 0 0 0 0 0 0 0 20.1452 14.5480 -0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7414 14.7294 0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0139 10.2193 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9035 10.8341 -2.0028 F 0 0 0 0 0 0 0 0 0 0 0 0 21.3409 11.1793 0.2127 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.8764 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 0.8049 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -0.5344 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 0.1957 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 3.6041 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 2.9430 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.5199 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 4.8085 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 2.7699 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.6615 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 5.7005 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3155 5.4650 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 4.8356 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 6.3903 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9188 7.7313 -4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 6.9455 -6.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1562 7.4517 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3518 9.0370 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6360 9.3174 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 7.7321 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2098 8.5444 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 10.1298 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6895 10.4102 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4939 8.8248 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4415 11.9825 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6962 12.1143 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1595 12.2740 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9048 12.1423 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3286 14.4967 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4618 16.0012 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5833 14.6284 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 56 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 33 41 1 0 0 0 0 33 34 2 0 0 0 0 35 41 1 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 39 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 M END > (59) 6-alkoxy-4-anilinoquinazoline 7a > (59) HER-2 (erbB-2) > (59) 977 > (59) 1 > (59) HER2-P57 $$$$ 6-Thiazolylquinazoline 5 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 69 0 0 0 0 0 0 0 0999 V2000 -0.0316 1.3865 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 1.9675 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 0.7002 0.4227 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.0709 0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -0.4795 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -1.9566 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -2.5982 -0.6338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -4.0422 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -4.6740 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -6.9861 -3.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 -6.4571 -1.6978 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -6.6554 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 -7.0478 -1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 2.1529 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 1.4884 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.5464 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 4.2723 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 3.6264 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 2.2199 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 1.5986 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 3.6761 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 4.3053 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 2.3658 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.2333 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 -0.3476 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 -1.6201 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3758 0.3456 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6268 -0.2280 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8601 -1.4961 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0922 -2.0598 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0995 -1.2868 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3880 -2.0677 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8425 -3.6187 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6606 -2.9024 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2997 -1.9448 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7515 -3.5005 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4815 -2.6611 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8351 -2.1926 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1262 -3.7832 -0.8236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 3.0226 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.1103 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -2.3952 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -2.4154 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -4.2104 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -4.4952 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -4.5058 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -4.2210 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -6.4651 -3.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 -8.0612 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -6.7499 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.4160 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 4.0498 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 5.3445 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8351 4.2549 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.3244 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -2.1614 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1945 1.3332 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4234 0.3113 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7812 -1.0639 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2544 -0.3553 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0553 -4.2712 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9502 -2.9953 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0888 -1.2890 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6748 -4.0601 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1942 -2.5646 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 38 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 38 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 M END > (60) 6-Thiazolylquinazoline 5 > (60) HER-2 (erbB-2) > (60) 14 > (60) 1 > (60) HER2-P58 $$$$ 6-alkoxy-4-anilinoquinazoline 8e MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 72 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4126 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 1.3816 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 2.0356 0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 0.0903 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 -0.6382 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.0158 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 -0.7212 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -2.0782 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -2.7180 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -2.0195 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 2.1049 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 3.5002 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 5.6208 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 4.2443 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 4.1413 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 5.5188 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -2.8009 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -4.2030 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 -4.8430 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -6.3441 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -6.9841 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -8.4255 -2.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 -9.0747 -2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 -10.5714 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6546 -13.1029 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8968 -11.2862 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -11.3731 -2.7701 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6935 -10.8761 -3.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 6.2609 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 6.3212 1.8501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 7.6165 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 8.3171 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 9.7980 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 10.5573 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 11.9160 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 12.5163 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 11.7565 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 10.3953 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 12.3424 2.4394 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 1.9367 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -0.2316 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -3.7823 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 -2.5287 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 1.6248 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 6.1991 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 3.7465 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.5636 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -4.3609 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -4.6586 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -4.6851 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -4.3874 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -6.5020 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -6.7998 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 -6.8263 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -6.5285 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -8.5986 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 -8.9313 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -8.6336 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -10.7148 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -11.0125 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 -13.4696 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -13.7067 -3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 -13.1718 -3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 7.9882 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 8.1094 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 10.0890 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 12.5084 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 13.5776 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 9.8011 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 29 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 27 28 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 69 1 0 0 0 0 M END > (61) 6-alkoxy-4-anilinoquinazoline 8e > (61) HER-2 (erbB-2) > (61) 10 > (61) 1 > (61) HER2-P59 $$$$ crotonamide-substituted 4-anilinoquinazoline 16b MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 53 55 0 0 0 0 0 0 0 0999 V2000 0.9959 1.4829 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 1.1376 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.7448 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 0.0812 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -0.4969 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -1.8693 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -2.6791 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -2.1356 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.9492 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -0.1665 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 2.3393 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 3.7220 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 5.9341 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 4.5685 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 4.2531 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 5.6209 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 6.4602 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 6.3457 1.6420 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 -2.4555 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -1.8204 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -0.7820 1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 -2.3832 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 -1.7564 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -2.3331 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -2.5005 3.3075 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0809 -1.1992 3.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 -1.4045 5.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 -3.2742 3.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 -4.7551 3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 1.5690 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 0.1246 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -3.7512 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -2.7744 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 1.9817 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 6.5922 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 4.1586 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.5981 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 7.5287 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -3.3190 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 -3.3053 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 -0.8343 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2010 -1.6573 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 -3.3016 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -0.5647 3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0039 -0.7219 3.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 -1.8088 5.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -0.4490 5.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9251 -2.1018 5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 -3.1474 4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8825 -2.9201 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3652 -4.8724 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2486 -5.1302 3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8146 -5.3178 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > (7) 4-anilinoquinazoline deriv. 16b > (7) HER-2 (erbB-2) > (7) 1164 > (7) 1 > (7) HER2-P5 $$$$ 6-alkoxy-4-anilinoquinazoline 9a MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 46 49 0 0 0 0 0 0 0 0999 V2000 -0.5778 2.5159 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 1.1529 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.3138 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 0.8379 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 2.2010 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 3.0399 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.7723 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 3.0892 -1.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 3.6182 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 3.9488 -3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 3.8324 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 4.3700 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 4.6963 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7540 4.4861 -3.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7703 5.2414 -2.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5914 4.9386 -3.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0061 3.7431 -5.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8491 5.5724 -3.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6456 5.2184 -4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3153 6.5257 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3291 6.7552 -3.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8943 5.8294 -4.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2272 4.0422 -4.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1765 4.3017 -5.3235 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5478 7.1084 -2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0072 8.0358 -1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2918 8.6027 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 3.1719 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 0.7434 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -0.7512 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 0.1823 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 4.1049 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 3.6767 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 2.0394 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 3.7855 -4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 3.5789 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 4.5371 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 4.7427 -4.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0852 5.8320 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6599 3.0093 -5.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7152 6.8028 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2923 7.2228 -3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5102 5.5667 -5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5375 9.3261 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0424 7.8125 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2752 9.1021 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > (62) 6-alkoxy-4-anilinoquinazoline 9a > (62) HER-2 (erbB-2) > (62) 309 > (62) 1 > (62) HER2-P60 $$$$ Structure2 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.0041 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.0569 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.3800 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 2.0994 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0913 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3632 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0414 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7141 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5948 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 4.2446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4376 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 5.9788 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 5.3331 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0767 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 3.8238 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.0697 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 1.4843 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 2.5277 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.6859 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 3.4055 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 5.0667 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 5.5217 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 6.8674 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 7.3059 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8779 8.9677 1.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 9.2757 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 9.8845 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0727 8.9025 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 7.3005 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 7.8601 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 8.7252 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2381 9.2385 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1247 8.8871 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 8.0227 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4428 7.5128 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5483 9.9138 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.4812 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1710 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5942 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.7941 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.6658 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 6.9076 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 5.7546 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 0.4246 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4194 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 5.7537 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 5.0408 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 4.8670 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 7.5669 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 6.8540 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 6.6064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 7.3194 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 9.2312 3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7724 10.2627 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 8.5183 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 8.0171 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 7.1125 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 8.9997 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1277 9.2875 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4205 7.7479 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 6.8375 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > (4) 2 > (4) PMID_16777410 > (4) 2006 > (4) .026 > (4) HER2 > (4) 1 > (4) HER2-P62 $$$$ Structure3 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.0041 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.0569 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.3800 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 2.0994 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0913 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3632 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0414 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7141 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5948 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 4.2446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4376 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 5.9788 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 5.3331 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0767 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 3.8238 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.0697 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 1.4843 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 2.5277 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.6859 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 3.4055 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 5.0667 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 5.5217 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 6.8674 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 7.3059 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8779 8.9677 1.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 9.2757 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 9.8845 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0727 8.9025 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 7.3005 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 7.8601 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 8.7248 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 9.2389 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1270 8.8857 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7283 8.0206 2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4428 7.5125 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6287 10.0840 -0.8531 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.4812 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1710 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5942 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.7941 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.6658 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 6.9076 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 5.7546 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 0.4246 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4194 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 5.7537 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 5.0408 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 4.8670 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 7.5669 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 6.8540 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 6.6064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 7.3194 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 9.2312 3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7724 10.2627 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 8.5183 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 8.0171 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 7.1125 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 8.9993 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1301 9.2858 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4201 7.7450 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1321 6.8369 2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > (5) 3 > (5) PMID_16777410 > (5) 2006 > (5) .031 > (5) HER2 > (5) 1 > (5) HER2-P63 $$$$ Structure4 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.0041 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.0569 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.3800 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 2.0994 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0913 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3632 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0414 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7141 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5948 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 4.2446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4376 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 5.9788 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 5.3331 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0767 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 3.8238 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.0697 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 1.4843 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 2.5277 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.6859 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 3.4055 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 5.0667 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 5.5217 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 6.8674 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 7.3059 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8779 8.9677 1.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 9.2757 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 9.8845 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0727 8.9025 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 7.3005 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 7.8601 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9544 8.7249 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2389 9.2386 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1257 8.8864 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 8.0212 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 7.5127 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 10.4215 -1.2452 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.4812 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1710 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5942 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.7941 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.6658 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 6.9076 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 5.7546 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 0.4246 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4194 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 5.7537 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 5.0408 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 4.8670 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 7.5669 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 6.8540 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 6.6064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 7.3194 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 9.2312 3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7724 10.2627 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 8.5183 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 8.0171 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 7.1125 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 8.9994 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1287 9.2869 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4206 7.7461 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 6.8368 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > (6) 4 > (6) PMID_16777410 > (6) 2006 > (6) .1 > (6) HER2 > (6) 1 > (6) HER2-P64 $$$$ Structure5 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 73 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.0041 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.0569 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.3800 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 2.0994 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0913 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3632 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0414 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7141 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5948 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 4.2446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4376 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 5.9788 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 5.3331 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0767 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 3.8238 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 7.3005 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.0697 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 1.4843 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 2.5277 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.6859 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 3.4055 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 5.0667 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 5.5217 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 6.8674 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 7.3059 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8779 8.9677 1.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 9.2757 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 9.8845 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0727 8.9025 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 7.8601 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 8.7250 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 9.2384 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1247 8.8870 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 8.0226 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4430 7.5127 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6711 10.1807 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 11.4977 -0.5839 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 10.0370 -1.1901 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 9.8821 -2.1431 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.4812 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1710 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5942 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.7941 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.6658 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 6.9076 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 5.7546 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 8.0171 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 7.1125 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 0.4246 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 2.4194 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 5.7537 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 5.0408 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 4.8670 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 7.5669 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 6.8540 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8986 6.6064 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 7.3194 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4210 9.2312 3.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7724 10.2627 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 8.5183 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2618 8.9996 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1277 9.2875 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4205 7.7478 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1328 6.8375 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 20 34 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 M END > (7) 5 > (7) PMID_16777410 > (7) 2006 > (7) .36 > (7) HER2 > (7) 1 > (7) HER2-P65 $$$$ Structure6 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.0041 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.6308 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.0570 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.3800 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0912 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3631 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -0.0416 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7142 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 3.5948 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2453 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4390 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 5.9791 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 5.3332 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 6.0789 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 3.5693 -1.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 7.3026 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 2.0695 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 1.4840 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 2.5274 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 3.6856 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 3.4053 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 5.0664 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1308 5.5227 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7155 6.8684 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1565 7.3083 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 8.9700 1.3168 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3204 9.2798 3.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8604 9.8864 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0728 8.9043 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 7.8632 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 8.7287 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 9.2429 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1226 8.8919 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 8.0272 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 7.5164 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5454 9.9185 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -0.4811 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 3.1709 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -0.5944 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -1.7942 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.6658 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 6.9077 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 5.7543 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 8.0189 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 7.1143 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 0.4244 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8388 2.4190 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 5.7529 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 5.0399 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 4.8685 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 7.5674 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5785 6.8544 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 6.6092 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2935 7.3223 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4232 9.2357 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7741 10.2669 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0295 8.5227 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 9.0029 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1253 9.2931 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 7.7527 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 6.8408 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 20 34 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 34 35 2 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > (8) 6 > (8) PMID_16777410 > (8) 2006 > (8) .022 > (8) HER2 > (8) 1 > (8) HER2-P66 $$$$ Structure7 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 70 74 0 0 0 0 0 0 0 0999 V2000 -0.0018 1.4090 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.0036 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.5997 -0.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.1001 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 1.4132 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.1096 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0624 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.3209 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -0.0723 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -0.7198 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 5.4253 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 6.0750 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 5.4340 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 4.1471 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 3.5010 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 6.0708 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2090 5.3531 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 2.0006 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 1.3999 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 2.4196 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 3.5798 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 3.3223 0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 4.9400 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 5.2096 2.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 6.5301 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 6.7744 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 8.4050 4.3437 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 8.4784 6.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 9.4002 3.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5977 8.3895 3.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 7.3379 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 7.9341 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4481 6.2107 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6946 7.0476 2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 7.8355 2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7234 7.7837 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4747 6.9458 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3406 6.1556 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 8.6544 3.1711 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.4193 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 3.1331 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -0.6358 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -1.7912 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 3.9840 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 5.9211 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 3.6500 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 2.4979 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 5.0993 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 4.4392 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 0.3452 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9294 2.2947 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 5.6987 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 4.9649 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3792 4.4844 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 7.2999 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4611 6.5661 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 6.0046 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 6.7384 4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1928 8.3923 6.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6399 9.4284 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8136 7.6585 6.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 8.9383 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 7.3293 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 7.9894 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9994 7.0874 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6116 8.3980 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1689 6.9052 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1472 5.5009 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 33 34 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > (9) 8 > (9) PMID_16777410 > (9) 2006 > (9) .09 > (9) HER2 > (9) 1 > (9) HER2-P67 $$$$ Structure8 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 73 0 0 0 0 0 0 0 0999 V2000 -0.0018 1.4089 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.0034 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.6000 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.0997 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 1.4129 -0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.1094 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0624 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.3210 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.0723 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -0.7199 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 5.4253 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 6.0739 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 5.4374 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 4.1490 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 3.5015 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 6.0764 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.0009 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 1.4003 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 2.4201 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 3.5803 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 3.3227 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 4.9405 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 5.2106 2.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 6.5312 2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 6.7759 4.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2446 8.4066 4.3407 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 8.4805 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 9.4016 3.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5976 8.3911 3.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 7.4734 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 7.8983 -1.3752 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 8.3342 0.2081 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 7.4870 -1.8227 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 5.3615 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4415 6.2217 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6878 7.0605 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8228 7.8496 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 7.7994 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 6.9599 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3329 6.1676 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0149 8.5055 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.4197 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 3.1333 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -0.6357 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.7913 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 3.9840 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 5.9208 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 3.6539 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 2.4985 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 0.3456 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9295 2.2953 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 5.6991 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 4.9654 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3792 4.4855 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 7.3008 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4610 6.5671 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1306 6.0063 4.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 6.7400 4.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1924 8.3945 6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 9.4307 6.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8133 7.6608 6.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 5.1081 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 4.4474 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9934 7.0997 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5980 8.4164 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1599 6.9209 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1408 5.5117 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 2 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > (10) 9 > (10) PMID_16777410 > (10) 2006 > (10) .2 > (10) HER2 > (10) 1 > (10) HER2-P68 $$$$ Structure9 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 73 0 0 0 0 0 0 0 0999 V2000 -0.0018 1.4089 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.0034 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.6000 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.0997 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 1.4129 -0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.1094 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0624 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.3210 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.0723 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -0.7199 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 5.4253 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 6.0739 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 5.4374 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 4.1490 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 3.5015 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 6.0764 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.0009 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 1.4003 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 2.4201 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 3.5803 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 3.3227 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 4.9405 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 5.2106 2.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 6.5312 2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 6.7759 4.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2446 8.4066 4.3407 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 8.4805 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 9.4016 3.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5976 8.3911 3.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 7.4734 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 7.8983 -1.3752 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 8.3342 0.2081 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 7.4870 -1.8227 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 5.3615 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4415 6.2217 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 7.0601 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8246 7.8504 2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 7.7994 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4654 6.9600 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3330 6.1674 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 8.6708 3.1585 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.4197 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 3.1333 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -0.6357 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.7913 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 3.9840 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 5.9208 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 3.6539 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 2.4985 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 0.3456 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9295 2.2953 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 5.6991 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 4.9654 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3792 4.4855 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 7.3008 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4610 6.5671 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1306 6.0063 4.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 6.7400 4.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1924 8.3945 6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 9.4307 6.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8133 7.6608 6.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 5.1081 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 4.4474 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9931 7.0993 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 8.4155 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1588 6.9200 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1400 5.5115 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 2 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > (11) 10 > (11) PMID_16777410 > (11) 2006 > (11) .22 > (11) HER2 > (11) 1 > (11) HER2-P69 $$$$ butynamide-substituted 4-anilinoquinazoline 10f MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 49 51 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 -4.2945 1.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9521 -4.8536 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1570 -4.1670 3.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9325 -3.8766 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9613 -3.4704 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2109 -5.0375 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -5.7911 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -3.6862 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 -3.5633 3.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0897 -5.1567 3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7870 -3.5114 3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6639 -2.7703 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1068 -3.8356 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > (8) 4-anilinoquinazoline deriv. 10f > (8) HER-2 (erbB-2) > (8) 85 > (8) 1 > (8) HER2-P6 $$$$ Structure10 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 72 76 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4128 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0040 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.6308 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.0569 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.3799 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.0914 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.3634 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.0413 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.7140 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 2.0700 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 1.4846 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 2.5280 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 3.6862 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 3.4058 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5951 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2458 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 5.4393 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 5.9790 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 5.3327 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 6.0794 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 3.5702 -1.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 7.3030 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 7.8638 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 8.7292 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 9.2444 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 8.8917 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7256 8.0258 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 7.5166 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6248 10.0904 -0.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 5.0670 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 5.5226 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 6.8684 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 7.3075 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 8.9693 1.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 9.8859 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0724 8.9040 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3310 10.9241 4.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9577 10.6637 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3208 9.2781 3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.4813 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 3.1711 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -0.5940 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.7940 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 3.9911 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.4250 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 2.4198 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.6662 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 6.9075 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 5.7535 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 8.0192 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 7.1143 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 9.0035 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 9.2926 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 7.7504 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 6.8404 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 5.7538 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 5.0410 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.8682 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 7.5677 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 6.8548 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 6.6083 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 7.3211 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0401 10.1669 4.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4340 10.8798 5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7847 11.9112 4.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8548 10.7080 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2486 11.4209 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0300 8.5209 3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 9.2338 3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 17 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 42 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > (12) 11 > (12) PMID_16777410 > (12) 2006 > (12) .026 > (12) HER2 > (12) 1 > (12) HER2-P70 $$$$ Structure12 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 72 76 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4128 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0040 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.6308 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.0569 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.3799 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.0914 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.3634 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.0413 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.7140 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 2.0700 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 1.4846 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 2.5280 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 3.6862 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 3.4058 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5951 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2458 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 5.4393 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 5.9790 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 5.3327 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 6.0794 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 3.5702 -1.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 7.3030 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 7.8638 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 8.7292 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 9.2444 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 8.8917 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7256 8.0258 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 7.5166 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6248 10.0904 -0.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 5.0670 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 5.5226 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 6.8684 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 7.3075 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 8.9693 1.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8601 9.8859 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0724 8.9040 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3208 9.2781 3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0692 10.6084 3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2176 8.1468 3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.4813 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 3.1711 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -0.5940 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.7940 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 3.9911 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.4250 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 2.4198 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.6662 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 6.9075 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 5.7535 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 8.0192 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 7.1143 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 9.0035 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 9.2926 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 7.7504 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 6.8404 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 5.7538 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 5.0410 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.8682 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 7.5677 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 6.8548 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 6.6083 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 7.3211 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4147 9.3219 3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9754 10.5646 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3351 10.7939 4.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4304 11.4144 2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6844 7.1990 3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4835 8.3323 4.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1237 8.1029 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 17 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > (14) 12 > (14) PMID_16777410 > (14) 2006 > (14) .024 > (14) HER2 > (14) 1 > (14) HER2-P72 $$$$ Structure13 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 73 78 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4128 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0040 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.6308 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.0569 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.3799 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.0914 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.3634 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.0413 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.7140 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 2.0700 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 1.4846 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 2.5280 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 3.6862 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 3.4058 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5951 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2458 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 5.4393 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 5.9790 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 5.3327 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 6.0794 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 3.5702 -1.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 7.3030 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 7.8638 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 8.7292 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 9.2444 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 8.8917 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7256 8.0258 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 7.5166 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6248 10.0904 -0.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 5.0670 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 5.5226 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 6.8684 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 7.3075 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 8.9693 1.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 9.9311 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1120 8.9403 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3354 9.3389 2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4344 9.9634 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7929 10.2533 5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0526 9.9192 5.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9539 9.2956 4.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5969 9.0096 3.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.4813 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 3.1711 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -0.5940 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.7940 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 3.9911 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.4250 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 2.4198 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.6662 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 6.9075 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 5.7535 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 8.0192 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 7.1143 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 9.0035 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 9.2926 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 7.7504 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 6.8404 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 5.7538 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 5.0410 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.8682 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 7.5677 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 6.8548 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 6.6083 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 7.3211 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 10.2244 3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 10.7405 5.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3324 10.1451 6.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9379 9.0342 5.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3010 8.5224 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 43 2 0 0 0 0 42 70 1 0 0 0 0 43 44 1 0 0 0 0 43 71 1 0 0 0 0 44 45 2 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 M END > (15) 13 > (15) PMID_16777410 > (15) 2006 > (15) .03 > (15) HER2 > (15) 1 > (15) HER2-P73 $$$$ Structure14 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 72 77 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4128 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0040 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.6308 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.0569 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.3799 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.0914 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.3634 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.0413 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.7140 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 2.0700 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 1.4846 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 2.5280 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 3.6862 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 3.4058 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5951 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2458 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 5.4393 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 5.9790 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 5.3327 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 6.0794 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 3.5702 -1.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 7.3030 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 7.8638 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 8.7292 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 9.2444 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 8.8917 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7256 8.0258 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 7.5166 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6248 10.0904 -0.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 5.0670 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 5.5226 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 6.8684 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 7.3075 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 8.9693 1.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 9.9311 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1120 8.9403 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3354 9.3389 2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 9.9633 3.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 10.2498 5.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0715 9.8958 5.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9245 9.2734 4.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5409 9.0213 3.4061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.4813 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 3.1711 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -0.5940 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.7940 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 3.9911 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.4250 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 2.4198 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.6662 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 6.9075 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 5.7535 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 8.0192 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 7.1143 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 9.0035 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 9.2926 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 7.7504 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 6.8404 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 5.7538 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 5.0410 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.8682 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 7.5677 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 6.8548 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 6.6083 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 7.3211 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 10.2246 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 10.7368 5.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3930 10.1033 6.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 8.9941 4.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 43 2 0 0 0 0 42 70 1 0 0 0 0 43 44 1 0 0 0 0 43 71 1 0 0 0 0 44 45 2 0 0 0 0 44 72 1 0 0 0 0 M END > (16) 14 > (16) PMID_16777410 > (16) 2006 > (16) .03 > (16) HER2 > (16) 1 > (16) HER2-P74 $$$$ Structure15 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 73 78 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4128 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0040 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.6308 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.0569 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.3799 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.0914 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.3634 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.0413 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.7140 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 2.0700 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 1.4846 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 2.5280 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 3.6862 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 3.4058 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5951 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2458 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 5.4393 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 5.9790 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 5.3327 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 6.0794 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 3.5702 -1.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 7.3030 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 7.8638 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 8.7292 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 9.2444 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 8.8917 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7256 8.0258 2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 7.5166 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6248 10.0904 -0.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 5.0670 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 5.5226 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 6.8684 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 7.3075 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8783 8.9693 1.3147 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 9.9311 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1120 8.9403 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3354 9.3389 2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5759 9.9236 3.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2512 10.0417 5.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4756 9.5101 4.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5316 9.0694 3.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6726 8.4179 2.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.4813 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 3.1711 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -0.5940 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.7940 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 3.9911 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.4250 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 2.4198 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.6662 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 6.9075 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 5.7535 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 8.0192 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 7.1143 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 9.0035 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1265 9.2926 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4174 7.7504 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 6.8404 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 5.7538 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 5.0410 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.8682 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 7.5677 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 6.8548 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 6.6083 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 7.3211 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8782 10.4852 5.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 9.4474 5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3110 9.1739 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3122 7.7337 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2436 7.8615 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 41 2 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 45 1 0 0 0 0 45 71 1 0 0 0 0 45 72 1 0 0 0 0 45 73 1 0 0 0 0 M END > (17) 15 > (17) PMID_16777410 > (17) 2006 > (17) .026 > (17) HER2 > (17) 1 > (17) HER2-P75 $$$$ Structure16 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 49 53 0 0 0 0 0 0 0 0999 V2000 -1.1297 3.5334 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 4.1844 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 5.2719 -1.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 5.7210 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 5.1469 -1.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 4.0665 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 2.3955 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 1.9176 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 2.5705 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 3.6820 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 4.0865 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 5.4713 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 6.0710 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 5.2906 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 3.9073 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 3.3059 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 5.8820 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 5.0177 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6212 5.8452 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 6.2068 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 6.9659 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9253 7.3630 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2471 7.0007 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0975 6.2380 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 0.7145 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 0.1411 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.9749 2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -1.0271 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -0.0083 1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 6.5992 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 1.8926 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 2.1868 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 4.1732 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 2.6417 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 6.0790 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 7.1479 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 3.3005 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 2.2289 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4196 4.3755 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 4.4022 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9301 5.8965 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9818 7.2490 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8249 7.9567 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 7.3113 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5676 5.9549 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 0.4764 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -1.6587 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 -1.7678 3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > (18) 16 > (18) PMID_16777410 > (18) 2006 > (18) .074 > (18) HER2 > (18) 1 > (18) HER2-P76 $$$$ Structure17 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.0041 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 0.0569 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.3800 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 2.0994 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0913 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 1.3632 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0414 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7141 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 3.5948 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 4.2446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4376 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 5.9788 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 5.3331 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0767 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 7.3005 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 7.8601 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 8.7252 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2381 9.2385 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1247 8.8871 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7277 8.0227 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4428 7.5128 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.0697 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 1.4843 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 2.5277 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 3.6859 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 3.4055 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 2.3765 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9799 2.3334 -0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4253 2.1863 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1420 2.1454 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9269 1.9637 0.6383 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.5599 1.9387 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4094 3.1341 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1692 0.6949 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.4812 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1710 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5942 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.7941 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.6658 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 3.8238 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 6.9076 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 5.7546 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 8.0171 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 7.1125 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 8.9997 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5483 9.9138 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1277 9.2875 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4205 7.7479 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 6.8375 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 0.4246 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 4.6754 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6108 3.2234 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4364 1.4524 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 1.5959 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7935 3.0318 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6191 1.2609 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7738 1.2999 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9482 3.0709 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2950 2.8702 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6445 1.8315 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1206 1.0992 2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 2 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > (19) 17 > (19) PMID_16777410 > (19) 2006 > (19) .023 > (19) HER2 > (19) 1 > (19) HER2-P77 $$$$ Structure19 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 70 0 0 0 0 0 0 0 0999 V2000 0.1586 1.4268 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.0200 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -0.7369 -0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -0.1827 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.1254 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 1.9659 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 2.2394 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 1.6529 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 0.2568 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -0.5457 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 3.3271 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 3.8321 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 3.1177 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 3.6166 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 4.8310 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 5.5453 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 5.0506 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 5.3214 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 6.5774 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4902 6.9576 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 7.7007 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2862 8.0495 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1611 7.6556 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7004 6.9133 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 6.5682 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 2.5020 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 3.5510 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 4.0675 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 3.3164 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 2.3679 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 4.0627 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 3.1490 -3.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 3.6170 -4.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 2.6419 -5.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 3.2199 -7.0194 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.9397 -8.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 4.4491 -7.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 3.1597 -6.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.8233 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 3.3127 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -0.1849 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -1.6172 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 3.9345 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 2.1720 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 3.0609 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 6.4908 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 5.6068 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 7.3416 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 6.4961 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 8.0085 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6460 8.6295 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2046 7.9275 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3841 6.6052 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 5.9882 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 4.9068 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 3.4516 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 5.0549 -3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 4.1187 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 2.2079 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 4.6060 -5.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 3.6699 -4.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 1.6529 -5.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 2.5891 -6.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.9074 -8.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 2.1710 -9.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 0.9713 -7.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 2 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > (21) 18 > (21) PMID_16777410 > (21) 2006 > (21) .068 > (21) HER2 > (21) 1 > (21) HER2-P79 $$$$ butynamide-substituted 4-anilinoquinazoline 10n MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 47 0 0 0 0 0 0 0 0999 V2000 0.2856 0.5147 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4223 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.5836 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.8919 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.6024 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.9725 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -3.6493 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -2.9758 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.1111 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -0.8798 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 1.2436 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 2.6399 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 4.7267 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 3.3473 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.3231 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 4.7037 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 5.4045 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 5.6357 0.7144 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -3.6905 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.1347 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0458 1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.8261 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -4.3930 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 -5.1037 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5700 -4.3165 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8560 -4.9192 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7735 -5.9732 2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6810 -5.5205 4.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 0.9567 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.0839 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.7218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.5128 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 0.7871 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 5.2768 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.8189 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 2.7763 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 6.4833 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 -4.5885 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0491 -5.2722 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -6.0620 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5690 -4.1695 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1871 -5.3246 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6221 -6.3801 4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7876 -4.9072 4.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5628 -4.9289 4.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 2 9 1 0 0 0 0 2 29 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > (9) 4-anilinoquinazoline deriv. 10n > (9) HER-2 (erbB-2) > (9) 122 > (9) 1 > (9) HER2-P7 $$$$ Structure20 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 65 69 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.0041 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.6308 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.0570 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.3800 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0912 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 1.3631 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0416 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7142 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 3.5948 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2453 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4390 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 5.9791 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 5.3332 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 6.0789 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 7.3026 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 7.8632 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9521 8.7283 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 9.2433 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1248 8.8906 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 8.0251 2.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 7.5161 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 2.0695 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 1.4840 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 2.5274 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 3.6856 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 3.4053 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 3.5693 -1.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6257 10.0889 -0.8517 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 5.0664 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 5.5096 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 6.8154 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1133 7.1843 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8501 8.8419 1.4834 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8477 9.7842 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0602 8.8022 0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2569 9.0648 3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -0.4811 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 3.1709 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5944 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -1.7942 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.6658 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 6.9077 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 5.7543 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 8.0189 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 7.1143 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2592 9.0025 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 9.2914 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4188 7.7498 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1314 6.8402 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 0.4244 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 2.4190 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 5.7532 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 5.0402 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 7.5385 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 6.8255 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 6.4612 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 7.1742 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3462 8.9994 3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7163 10.0426 3.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9525 8.2864 3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > (22) 19 > (22) PMID_16777410 > (22) 2006 > (22) .017 > (22) HER2 > (22) 1 > (22) HER2-P80 $$$$ Structure21 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 72 77 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.0041 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.6308 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.0570 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.3800 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0912 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 1.3631 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0416 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7142 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 3.5948 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2453 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4390 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 5.9791 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 5.3332 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 6.0789 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 7.3026 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 7.8632 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9521 8.7283 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 9.2433 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1248 8.8906 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 8.0251 2.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 7.5161 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 2.0695 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 1.4840 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 2.5274 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 3.6856 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 3.4053 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 3.5693 -1.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6257 10.0889 -0.8517 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 5.0664 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 5.5096 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 6.8154 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1133 7.1843 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8501 8.8419 1.4834 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 9.8261 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0986 8.8351 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 9.1288 3.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3591 9.7209 4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 9.9459 5.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9378 9.5792 5.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8524 8.9880 4.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5219 8.7669 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -0.4811 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 3.1709 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5944 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -1.7942 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.6658 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 6.9077 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 5.7543 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 8.0189 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 7.1143 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2592 9.0025 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 9.2914 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4188 7.7498 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1314 6.8402 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 0.4244 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 2.4190 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 5.7532 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 5.0402 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 7.5385 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 6.8255 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 6.4612 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 7.1742 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 10.0073 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9766 10.4078 6.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1970 9.7544 6.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8262 8.7012 5.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2365 8.3050 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 43 2 0 0 0 0 42 69 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 45 2 0 0 0 0 44 71 1 0 0 0 0 45 72 1 0 0 0 0 M END > (23) 20 > (23) PMID_16777410 > (23) 2006 > (23) .028 > (23) HER2 > (23) 1 > (23) HER2-P81 $$$$ Structure22 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 79 84 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4127 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.0041 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -0.6308 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.0570 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.3800 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 2.0912 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 1.3631 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.0416 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -0.7142 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 3.5948 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 4.2453 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.4390 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 5.9791 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 5.3332 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 6.0789 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 7.3026 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 7.8632 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 8.7287 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 9.2429 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1226 8.8919 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 8.0272 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 7.5164 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 2.0695 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 1.4840 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 2.5274 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 3.6856 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 3.4053 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 3.5693 -1.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5454 9.9185 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 5.0664 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 7.3069 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7155 6.8677 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 5.5220 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7649 8.7084 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2052 9.1476 2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9274 10.8093 2.6458 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9290 11.7712 2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1616 10.7801 1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3832 11.1790 4.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4815 11.8035 5.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 12.0935 6.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0983 11.7593 6.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0003 11.1355 6.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6443 10.8495 4.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -0.4811 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 3.1709 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.5944 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -1.7942 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.6658 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 6.9077 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 5.7543 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 8.0189 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 7.1143 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 9.0029 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1253 9.2931 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 7.7527 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 6.8408 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 0.4244 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 2.4190 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 5.7532 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 5.0402 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 6.6076 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2925 7.3206 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 6.8540 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9724 7.5670 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 4.8675 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0219 9.4078 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6282 8.6947 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9483 8.4483 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 9.1613 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4977 12.0646 4.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1344 12.5808 7.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3774 11.9852 7.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9840 10.8741 6.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3489 10.3622 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 42 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 42 43 2 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 43 75 1 0 0 0 0 44 45 2 0 0 0 0 44 76 1 0 0 0 0 45 46 1 0 0 0 0 45 77 1 0 0 0 0 46 47 2 0 0 0 0 46 78 1 0 0 0 0 47 79 1 0 0 0 0 M END > (24) 21 > (24) PMID_16777410 > (24) 2006 > (24) .038 > (24) HER2 > (24) 1 > (24) HER2-P82 $$$$ Structure23 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 75 79 0 0 0 0 0 0 0 0999 V2000 2.3188 0.8189 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -0.5604 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -1.4060 -0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 -0.9618 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 0.3163 -1.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 1.2374 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 1.7225 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 1.2527 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -0.1170 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -1.0077 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 2.5661 -1.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 2.9434 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2153 2.1143 -2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 2.4877 -2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9851 3.6910 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 4.5188 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 4.1498 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2854 4.0582 -2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 5.3093 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1420 5.5458 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5348 6.2065 -2.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8799 6.4237 -3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 5.9785 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4342 5.3178 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0910 5.1065 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 2.1988 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 1.8768 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 3.0797 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 4.0660 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 3.5310 -1.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6355 1.4516 -3.3575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.2653 7.0692 -4.3492 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 5.5276 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 6.1847 -0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 7.6448 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 8.1873 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 10.0005 -1.1365 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 5.3860 2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 6.0359 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 5.6784 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 10.4166 -2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 10.4641 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 10.4154 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 -1.6715 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 2.7755 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.4675 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -2.0575 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 3.2392 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 1.1780 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 5.4547 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 4.7947 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0920 6.1117 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 5.2902 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7932 6.5531 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8789 6.1470 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1748 4.9703 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7829 4.5905 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 0.8898 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 3.1901 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 5.9949 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 5.6300 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 7.8978 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 8.0885 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 7.8531 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 7.8186 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 5.6407 3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8167 5.7507 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 4.3035 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 7.1184 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 5.6712 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 6.1312 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 4.5953 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 9.9812 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 11.4988 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 10.0157 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 43 1 0 0 0 0 37 41 2 0 0 0 0 37 42 2 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > (25) 22 > (25) PMID_16777410 > (25) 2006 > (25) .02 > (25) HER2 > (25) 1 > (25) HER2-P83 $$$$ Structure24 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 70 74 0 0 0 0 0 0 0 0999 V2000 2.2170 1.7590 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.3505 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -0.2532 -1.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 0.4490 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 1.7652 -1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 2.4622 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 2.4142 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 1.6713 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 0.2750 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.3755 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 3.8335 -1.8256 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 4.4960 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 3.8926 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 4.5475 -3.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 5.8079 -2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 6.4104 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 5.7596 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 6.4522 -2.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3960 7.7463 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7502 8.3010 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9048 9.0557 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1493 9.5653 -4.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2373 9.3179 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0802 8.5626 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8364 8.0593 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 2.3531 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 1.7514 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.7738 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 3.9365 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 3.6792 -1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 3.7935 -4.0356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3017 10.3030 -5.1321 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 5.2999 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 5.8878 -0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 7.3018 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 8.1428 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 9.9028 -0.7578 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 10.1687 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 10.2475 0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 10.6923 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7515 5.1254 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 5.4850 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 5.7626 2.9682 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.0707 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 3.4875 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -0.2894 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -1.4492 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 4.3389 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 2.9117 -3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2534 7.3909 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 6.2293 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 8.4115 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3121 7.6670 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 9.2478 -4.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2084 9.7145 -3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9288 8.3695 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7145 7.4695 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 0.6943 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 2.6488 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 5.9424 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 5.2074 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9563 7.4192 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 7.6343 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 7.9422 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 7.8850 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 10.3595 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 11.7751 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 10.4167 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 5.3601 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 4.0586 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 43 3 0 0 0 0 M END > (26) 23 > (26) PMID_16777410 > (26) 2006 > (26) .022 > (26) HER2 > (26) 1 > (26) HER2-P84 $$$$ Structure25 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 79 84 0 0 0 0 0 0 0 0999 V2000 -1.1124 1.1265 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -0.2695 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -0.7280 1.1971 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 0.1016 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 1.4120 1.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 1.9717 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 1.6309 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 0.7522 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -0.6303 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -1.1338 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 3.3386 1.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 4.1650 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 3.8252 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 4.6417 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 5.8009 2.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 6.1400 2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 5.3281 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 6.6043 2.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 7.7811 3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 8.5406 3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 9.5018 2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5566 10.1995 3.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 9.9330 4.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 8.9709 5.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 8.2791 4.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 1.2738 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6755 0.5297 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 1.4312 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 2.6678 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 2.5684 -0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 4.2174 1.2224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 11.1393 2.3187 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0348 3.9490 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 4.2469 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 4.5426 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5919 4.4348 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4762 4.8897 3.8937 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 3.9248 3.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 6.2640 3.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5488 4.6937 5.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9271 4.8444 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9553 4.2312 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0675 3.7716 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1518 3.9256 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1240 4.5397 -2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0111 4.9980 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 5.3510 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.3032 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 2.6934 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -1.3017 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 -2.1989 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 3.7273 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 2.9230 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 7.0419 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 5.5927 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 8.4113 2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 7.4993 4.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 9.7087 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 10.4762 4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 8.7628 6.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 7.5279 5.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7017 -0.5446 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6900 1.1788 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 4.7641 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7395 3.8395 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0230 3.8287 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 5.5527 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4484 5.1090 2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9369 3.4106 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8951 3.6618 5.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 4.9412 6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4066 5.3602 5.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8894 4.1108 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8705 3.2918 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0204 3.5659 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1895 4.6594 -3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2080 5.4775 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0247 5.7492 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2378 6.1385 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 47 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 41 47 1 0 0 0 0 42 43 1 0 0 0 0 42 73 1 0 0 0 0 43 44 2 0 0 0 0 43 74 1 0 0 0 0 44 45 1 0 0 0 0 44 75 1 0 0 0 0 45 46 2 0 0 0 0 45 76 1 0 0 0 0 46 77 1 0 0 0 0 47 78 1 0 0 0 0 47 79 1 0 0 0 0 M END > (27) 24 > (27) PMID_16777410 > (27) 2006 > (27) .141 > (27) HER2 > (27) 1 > (27) HER2-P85 $$$$ Structure26 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 69 74 0 0 0 0 0 0 0 0999 V2000 -0.0018 1.4089 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.0034 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.6000 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.0997 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 1.4129 -0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 2.1094 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 2.0624 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 1.3210 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.0723 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -0.7199 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.0010 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 5.4253 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 6.0741 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 5.4380 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 4.1496 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 3.5015 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 6.0773 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 5.3628 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4403 6.2233 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6852 7.0619 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8221 7.8525 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7119 7.8017 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4648 6.9621 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3326 6.1692 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0623 8.6731 3.1635 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 1.4004 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 2.4202 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 3.5804 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 3.3228 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 4.9407 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 5.2109 2.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 6.6070 2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8781 6.9819 3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8516 5.9316 5.0739 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 4.2675 4.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 4.2664 2.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 6.0447 6.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 7.4734 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 7.8979 -1.3761 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 8.3347 0.2081 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 7.4867 -1.8221 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -0.4197 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 3.1333 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 -0.6358 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -1.7914 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 3.9840 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 5.9207 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 3.6549 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.4987 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 5.1094 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 4.4487 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 7.1009 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5986 8.4181 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1588 6.9223 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1405 5.5132 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 0.3457 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9296 2.2954 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 5.6992 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 4.9655 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 7.2540 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 6.7374 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 6.8161 4.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1217 8.0297 4.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 4.0126 4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1537 3.5416 4.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 4.5593 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 3.2651 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 28 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 M END > (28) 25 > (28) PMID_16777410 > (28) 2006 > (28) .141 > (28) HER2 > (28) 1 > (28) HER2-P86 $$$$ Structure27 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 0.0018 1.4126 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.0042 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 0.0570 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.3801 0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 2.0911 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 1.3629 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 -0.0418 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -0.7144 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 2.0692 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1359 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.5946 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 4.2452 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 5.4391 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 5.9794 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 5.3335 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0791 0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 7.3030 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 7.8636 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9522 8.7284 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 9.2434 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1255 8.8910 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7280 8.0258 2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 7.5169 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 10.0886 -0.8592 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 1.4837 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 2.5269 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 3.6852 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 3.4050 -0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 5.0660 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1308 5.5215 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 6.9404 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 7.4979 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 6.6068 2.4427 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3402 4.8712 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2078 4.6753 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6185 6.8879 3.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 3.5689 -1.1599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -0.4810 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 3.1708 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -0.5947 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -1.7943 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 3.9911 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 2.6655 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 6.9082 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 5.7547 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 8.0191 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 7.1150 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 9.0023 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1284 9.2918 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4205 7.7508 2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 6.8411 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 0.4240 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 2.4185 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 5.7529 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 5.0397 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 7.4903 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4814 7.0541 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 7.3510 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 8.5608 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3916 4.6382 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 4.2177 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1463 4.9464 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 3.6303 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 28 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > (29) 26 > (29) PMID_16777410 > (29) 2006 > (29) .018 > (29) HER2 > (29) 1 > (29) HER2-P87 $$$$ Structure28 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 0.0019 1.4126 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.0042 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.6308 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 0.0570 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.3801 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 2.0911 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 1.3629 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -0.0418 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 -0.7144 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 2.0692 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 4.1358 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 3.5947 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 4.2459 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 5.4407 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 5.9800 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 5.3332 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 6.0816 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1564 7.3055 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 7.8669 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 8.7324 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 9.2474 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1204 8.8973 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 8.0325 2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4402 7.5209 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5427 9.9230 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 1.4837 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7805 2.5269 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 3.6852 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 3.4050 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 5.0659 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 5.5233 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 6.9422 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 7.5016 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7840 6.6120 2.4264 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3441 4.8759 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2092 4.6780 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6249 6.8948 3.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 3.7202 -0.9892 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 -0.4810 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 3.1708 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -0.5947 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -1.7943 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.9911 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.6655 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 6.9087 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 5.7542 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 8.0212 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 7.1172 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 9.0060 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1229 9.2990 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4176 7.7587 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1309 6.8453 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 0.4240 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 2.4185 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 5.7522 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 5.0390 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 7.4912 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 7.0556 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 7.3551 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 8.5645 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 4.6433 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 4.2230 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1467 4.9487 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 3.6327 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 28 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > (30) 27 > (30) PMID_16777410 > (30) 2006 > (30) .035 > (30) HER2 > (30) 1 > (30) HER2-P88 $$$$ Structure29 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 66 71 0 0 0 0 0 0 0 0999 V2000 0.0018 1.4126 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.0042 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.6308 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 0.0570 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.3801 0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 2.0994 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 2.0911 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 1.3629 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 -0.0418 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -0.7144 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 2.0692 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.4777 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 4.1359 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.5946 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 4.2452 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 5.4391 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 5.9794 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 5.3335 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 6.0791 0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 7.3030 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 7.8636 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 8.7288 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2358 9.2430 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 8.8923 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7274 8.0279 2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 7.5171 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 9.9184 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 1.4837 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 2.5269 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 3.6852 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 3.4050 -0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 5.0660 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1308 5.5215 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 6.9404 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 7.4979 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7799 6.6068 2.4427 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3402 4.8712 2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2078 4.6753 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6185 6.8879 3.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 3.5689 -1.1599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -0.4810 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 3.1708 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -0.5947 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -1.7943 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 3.9911 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 2.6655 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 6.9082 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 5.7547 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 8.0191 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 7.1150 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2592 9.0027 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1260 9.2935 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4209 7.7537 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1337 6.8417 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 0.4240 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 2.4185 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 5.7529 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 5.0397 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 7.4903 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4814 7.0541 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 7.3510 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 8.5608 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3916 4.6382 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 4.2177 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1463 4.9464 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 3.6303 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 11 28 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > (31) 28 > (31) PMID_16777410 > (31) 2006 > (31) .023 > (31) HER2 > (31) 1 > (31) HER2-P89 $$$$ Structure47 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 43 46 0 0 0 0 0 0 0 0999 V2000 -0.3735 0.9248 0.5223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -0.3126 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -0.9357 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -0.2254 1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 1.0810 1.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.5972 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -2.1792 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 -2.2045 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -1.0027 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -3.2944 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -0.9873 -0.5881 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -0.4029 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 -1.1956 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 -0.6176 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 0.7547 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 1.5464 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 0.9708 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2313 -1.6080 -0.8851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 1.3232 -1.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 2.7406 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6105 3.1873 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3534 3.5377 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6677 3.9481 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2358 4.0069 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4907 3.6559 -2.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1772 3.2518 -2.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3951 4.2905 0.4727 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 2.6053 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -3.0326 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 -0.7173 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -3.1455 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -4.2490 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -3.2955 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -1.8662 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 -2.2634 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 2.6141 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 1.5878 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7429 3.2280 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 3.0113 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9093 3.4911 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2608 4.3265 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9337 3.7017 -3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 2.9781 -3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > (32) 6 > (32) PMID_17270437 > (32) 2007 > (32) .43 > (32) HER2 > (32) 1 > (32) HER2-P90 $$$$ Structure48 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 49 0 0 0 0 0 0 0 0999 V2000 -0.5251 0.9414 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.2863 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.8767 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.1456 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1486 1.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 1.6341 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.1028 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -2.0967 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.8936 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.2310 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.9826 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -0.4149 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -1.2175 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.6418 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 0.7458 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.5327 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 0.9605 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 -1.1716 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -0.1744 -1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 1.0173 -1.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 2.3424 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 3.0000 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2975 3.7826 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6127 4.3858 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8658 4.2068 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8038 3.4250 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4900 2.8253 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.6333 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -2.9049 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.5868 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.0663 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -4.1743 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -3.2685 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -1.8651 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -2.2812 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5978 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 1.5778 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -2.2061 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.9550 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 2.2400 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 3.9224 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 4.9966 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1118 4.6775 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7827 3.2849 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2229 2.2145 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > (33) 7 > (33) PMID_17270437 > (33) 2007 > (33) .11 > (33) HER2 > (33) 1 > (33) HER2-P91 $$$$ Structure49 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 44 48 0 0 0 0 0 0 0 0999 V2000 -0.5251 0.9414 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.2863 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.8767 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.1456 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1486 1.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 1.6341 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.1028 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -2.0967 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.8936 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.2310 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.9826 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -0.4149 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -1.2175 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.6418 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 0.7458 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.5327 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 0.9605 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 -1.1716 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -0.1744 -1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 1.0173 -1.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 2.3424 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 3.0000 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0240 2.3779 0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3516 2.9147 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8748 4.1600 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.8449 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7153 4.2460 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.6333 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -2.9049 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.5868 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.0663 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -4.1743 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -3.2685 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -1.8651 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -2.2812 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5978 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 1.5778 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -2.2061 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.9550 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 2.2400 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 2.3748 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1473 4.5946 2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 5.8199 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 4.7504 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > (34) 8 > (34) PMID_17270437 > (34) 2007 > (34) .31 > (34) HER2 > (34) 1 > (34) HER2-P92 $$$$ Structure50 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 44 48 0 0 0 0 0 0 0 0999 V2000 -0.5251 0.9414 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.2863 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.8767 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.1456 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1486 1.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 1.6341 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.1028 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -2.0967 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.8936 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.2310 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.9826 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -0.4149 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -1.2175 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.6418 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 0.7458 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.5327 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 0.9605 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 -1.1716 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -0.1744 -1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 1.0173 -1.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 2.3424 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 3.0000 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3045 3.7840 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 4.3628 1.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7800 4.2199 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7615 3.4508 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4914 2.8307 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.6333 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -2.9049 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.5868 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.0663 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -4.1743 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -3.2685 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -1.8651 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -2.2812 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5978 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 1.5778 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -2.2061 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.9550 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 2.2400 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 3.9242 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9836 4.7090 2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7277 3.3372 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2389 2.2239 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > (35) 9 > (35) PMID_17270437 > (35) 2007 > (35) .25 > (35) HER2 > (35) 1 > (35) HER2-P93 $$$$ Structure51 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 45 49 0 0 0 0 0 0 0 0999 V2000 -0.5251 0.9414 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.2863 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.8767 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.1456 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1486 1.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 1.6341 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.1028 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -2.0967 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.8936 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.2310 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.9826 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -0.4149 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -1.2175 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.6418 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 0.7458 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.5327 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 0.9605 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 -1.1716 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -0.1744 -1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 1.0173 -1.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 2.3424 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 3.0000 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2977 3.7822 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6137 4.3864 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8689 4.2059 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8051 3.4231 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4904 2.8251 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 5.1510 2.0297 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.6333 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -2.9049 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.5868 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.0663 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 -4.1743 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 -3.2685 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -1.8651 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -2.2812 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.5978 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 1.5778 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -2.2061 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.9550 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 2.2400 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 3.9220 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 4.6764 2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7844 3.2822 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2227 2.2139 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > (36) 10 > (36) PMID_17270437 > (36) 2007 > (36) .088 > (36) HER2 > (36) 1 > (36) HER2-P94 $$$$ Structure52 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 46 50 0 0 0 0 0 0 0 0999 V2000 0.7107 1.2374 -2.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -0.0663 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -0.7424 -1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.1235 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2898 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.9773 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 2.2236 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 3.4812 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.2969 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.9393 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 3.1723 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.2415 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -3.0216 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -4.4129 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -5.0000 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -4.1896 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -2.8338 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -5.5111 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -6.6236 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -6.3560 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -7.3620 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -7.6160 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -6.8658 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -7.0995 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -8.0847 4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -8.8339 3.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -8.6036 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -6.3662 4.2281 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.6167 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 4.4324 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 4.0836 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3938 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.3809 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.3516 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 3.0654 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -2.5620 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -4.6346 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.2127 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -5.4181 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -6.9999 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -8.2888 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -6.0972 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -8.2676 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -9.6026 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -9.1897 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > (37) 28 > (37) PMID_17270437 > (37) 2007 > (37) .11 > (37) HER2 > (37) 1 > (37) HER2-P95 $$$$ Structure53 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 49 53 0 0 0 0 0 0 0 0999 V2000 0.7107 1.2374 -2.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -0.0663 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -0.7424 -1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.1235 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2898 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.9773 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 2.2236 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 3.4812 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.2969 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.9393 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 3.1723 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.2415 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -3.0216 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -4.4129 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -5.0000 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -4.1896 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -2.8338 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -5.5111 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -6.6236 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -6.3560 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -7.3620 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -7.6160 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -6.8658 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -7.0995 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -8.0847 4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -8.8339 3.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -8.6036 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -6.3662 4.2281 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 3.0143 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.6167 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 4.4324 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 4.0836 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3938 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.3809 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.3516 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -2.5620 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -4.6346 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.2127 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -5.4181 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -6.9999 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -8.2888 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -6.0972 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -8.2676 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -9.6026 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -9.1897 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 2.4782 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 2.4489 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 3.9954 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > (38) 12 > (38) PMID_17270437 > (38) 2007 > (38) .42 > (38) HER2 > (38) 1 > (38) HER2-P96 $$$$ Structure54 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 4.3612 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 4.1809 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 4.9206 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 4.9080 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 3.6215 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 3.6342 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6174 5.1585 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > (39) 13 > (39) PMID_17270437 > (39) 2007 > (39) .42 > (39) HER2 > (39) 1 > (39) HER2-P97 $$$$ Structure55 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 52 56 0 0 0 0 0 0 0 0999 V2000 0.7107 1.2374 -2.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -0.0663 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -0.7424 -1.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -0.1235 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.2898 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.9773 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 2.2236 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 3.4812 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 3.2969 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.9393 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 3.1723 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -2.2415 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -3.0216 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -4.4129 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -5.0000 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -4.1896 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 -2.8338 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -5.5111 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -6.6236 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -6.3560 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -7.3620 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -7.6160 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -6.8658 2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -7.0995 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -8.0847 4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -8.8339 3.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -8.6036 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -6.3662 4.2281 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 3.0143 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 4.3707 2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 5.3701 2.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 4.4686 3.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.6167 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 4.4324 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 4.0836 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3938 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 1.3809 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.3516 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -2.5620 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -4.6346 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.2127 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -5.4181 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -6.9999 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -8.2888 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -6.0972 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -8.2676 5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -9.6026 4.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -9.1897 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 2.4782 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 2.4489 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 5.3598 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 52 1 0 0 0 0 M END > (40) 14 > (40) PMID_17270437 > (40) 2007 > (40) .018 > (40) HER2 > (40) 1 > (40) HER2-P98 $$$$ Structure56 MXcorina 06100800383D 1 1.00000 0.00000 CORINA evaluation license 3.44 0066 09.01.2008 55 59 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.2636 -0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -0.0405 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.7251 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1148 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 1.2984 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 1.9948 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.2248 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.4869 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 3.3126 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.8490 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.9296 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 3.1574 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.2441 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.0161 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -4.4100 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -5.0080 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -4.2057 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.8473 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -5.5020 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 -6.6212 -0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -6.3642 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -7.3798 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.6703 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -6.9423 3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 -7.2095 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -8.2059 4.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -8.9328 3.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -8.6691 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -6.4980 5.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 2.9889 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 4.3406 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 5.3451 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9524 4.4286 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5187 5.7628 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.5842 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 4.4344 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 4.1048 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.3981 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 1.3482 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 1.3609 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -2.5482 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 -4.6590 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 -2.2324 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -5.4002 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -7.0122 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -8.2929 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -6.1649 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -8.4149 5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -9.7102 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -9.2378 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 2.4296 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 2.4422 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 6.3057 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0705 6.2930 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 5.6911 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > (41) 15 > (41) PMID_17270437 > (41) 2007 > (41) .28 > (41) HER2 > (41) 1 > (41) HER2-P99 $$$$