BS31XL -OEChem-04012112303D 92 98 0 0 0 0 0 0 0999 V2000 6.7967 -1.1669 -2.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 -1.6963 0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.7546 1.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1314 -0.9492 -0.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1126 -0.6936 -2.6934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -0.0730 0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 2.5594 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8980 -1.2156 -0.5612 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6309 0.2479 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1577 -1.1762 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -0.1189 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -2.5758 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -0.4083 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -2.7839 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 -1.9966 2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4903 -0.6781 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8651 -0.9650 -2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0870 -0.5223 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -1.2957 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2179 -0.5617 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4279 -0.2450 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -1.3479 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -0.5943 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5824 -0.2803 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1808 -0.1237 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -0.6984 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.0552 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 0.0032 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 0.6768 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 1.9743 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.4935 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 1.8265 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 2.8194 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6146 -0.5464 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -0.2360 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9198 -0.3892 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 0.3282 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7105 -2.6590 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7761 -0.9430 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 2.3808 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 1.6422 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 2.8508 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 3.6048 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4401 -0.4556 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0356 -3.3610 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1892 -1.4922 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 3.6672 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 4.4213 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 4.4524 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 -1.1017 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -0.0719 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 0.8741 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -2.7493 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 -3.3325 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -0.2910 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 0.3551 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 -3.7772 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 -2.7825 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.7226 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -3.0665 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -0.6323 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7772 -0.6783 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8857 -0.1249 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 -1.8985 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.5458 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1943 -0.1801 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2437 0.0945 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -0.7509 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.5974 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9526 -1.0767 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7540 0.4628 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9464 -1.2657 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7579 -1.3477 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5146 0.2423 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1071 -2.8487 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1676 -3.1347 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9113 0.1418 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7891 -1.3273 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 3.4086 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1923 2.1226 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 2.2450 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 3.5924 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6135 1.2555 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6253 -2.8570 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6405 -3.4452 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8499 -4.3833 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1975 -1.0960 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1542 -2.5846 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8377 -1.1914 -3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 3.6912 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 5.0326 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 5.0878 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 44 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 61 1 0 0 0 0 6 29 2 0 0 0 0 6 31 1 0 0 0 0 7 30 2 0 0 0 0 7 32 1 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 36 1 0 0 0 0 9 44 1 0 0 0 0 9 83 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 50 1 0 0 0 0 11 13 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 19 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 62 1 0 0 0 0 21 25 1 0 0 0 0 21 63 1 0 0 0 0 22 26 1 0 0 0 0 22 64 1 0 0 0 0 23 27 2 0 0 0 0 23 65 1 0 0 0 0 24 25 2 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 28 2 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 40 1 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 41 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 46 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 41 2 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 47 1 0 0 0 0 42 81 1 0 0 0 0 43 48 2 0 0 0 0 43 82 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 47 49 2 0 0 0 0 47 90 1 0 0 0 0 48 49 1 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 M END $$$$