B2I3FS -OEChem-04012112282D 80 84 0 1 0 0 0 0 0999 V2000 6.1316 0.4700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 -1.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -0.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 -2.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -2.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8929 -0.8365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7990 -2.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6631 -0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -1.1773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6688 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5643 -3.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -3.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -4.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 -2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2669 -2.3712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2669 -1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1329 -2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1329 -0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9990 -2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9990 -1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8929 -2.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7990 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2020 3.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 4.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -2.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -2.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 -0.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -2.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 -2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -1.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -2.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 -4.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -3.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -2.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 -4.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -4.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 -2.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -3.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0549 -0.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6563 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7344 -3.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -3.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7344 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 0.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 1.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8857 -3.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 2.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 2.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 4.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 3.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2012 -1.1549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6607 -0.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 16 7 1 1 0 0 0 7 62 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 64 1 0 0 0 0 9 31 2 0 0 0 0 9 35 1 0 0 0 0 10 33 1 0 0 0 0 10 35 2 0 0 0 0 11 35 1 0 0 0 0 11 78 1 0 0 0 0 11 79 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 6 0 0 0 19 49 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 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 60 1 0 0 0 0 23 61 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 31 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 80 1 0 0 0 0 M END $$$$