B3NPW2 -OEChem-04022105132D 97101 0 1 0 0 0 0 0999 V2000 6.8663 -3.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6613 0.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5493 3.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0394 3.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -1.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 -1.4520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6173 -1.4588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5273 -0.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2594 -0.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6093 -2.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4094 -2.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5114 -3.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2594 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1533 0.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0594 0.0688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1533 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6905 -0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0594 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5273 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0361 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -2.5076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6250 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6015 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1282 1.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0032 0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0594 2.2243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0032 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1772 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1772 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5494 3.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 3.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0392 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0392 3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2634 -0.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6126 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6274 -3.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0186 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1141 -3.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9123 -3.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8828 1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7487 -1.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5469 -1.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0987 -0.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 -0.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2684 -1.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6702 -0.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5612 -2.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 -2.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5111 -1.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 -3.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 -0.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 0.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -0.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 -0.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -1.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0189 -2.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8136 -2.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1841 -1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 1.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9057 2.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5200 1.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2122 0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6140 0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6140 1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2122 2.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -3.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 -4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7153 -4.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 -4.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4893 -4.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7129 -3.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6234 -0.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4686 -0.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2351 0.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0827 3.4007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2332 3.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0161 2.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -3.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 -3.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1398 4.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4542 4.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -2.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -2.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0463 3.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6591 3.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0320 4.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 1 0 0 0 1 38 1 0 0 0 0 2 22 2 0 0 0 0 3 37 1 0 0 0 0 3 40 1 0 0 0 0 4 37 2 0 0 0 0 5 38 2 0 0 0 0 6 43 1 0 0 0 0 6 97 1 0 0 0 0 7 43 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 1 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 1 0 0 0 10 22 1 0 0 0 0 10 44 1 6 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 6 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 24 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 28 2 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 50 1 1 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 35 1 1 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 28 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 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 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 6 0 0 0 31 37 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 40 42 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 43 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 M END $$$$