85261790 -OEChem-09042107323D 67 71 0 1 0 0 0 0 0999 V2000 2.8136 -1.7562 -0.6729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.8295 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.0774 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3553 0.3740 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 -1.7122 -2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 1.4520 2.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -0.3947 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -4.8718 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 2.9561 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 -4.4000 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 -2.6671 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3425 3.1353 -1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -0.7289 -0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9647 -1.1632 -1.6685 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2977 -0.3409 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8618 -2.2218 -1.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2704 -1.4720 0.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2360 -2.5600 -2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -1.5988 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 1.6348 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 -0.7475 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.9806 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 2.8076 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -1.2812 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -2.6608 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -3.5168 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 3.4187 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -3.1975 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 3.2971 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 -0.8940 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -2.2019 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 4.5192 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 4.3976 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 0.1628 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 5.0087 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 0.2864 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 1.0386 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 3.6431 2.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6759 1.2854 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 2.0376 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 2.1610 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 -1.5441 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -0.2888 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -0.1345 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 -3.1510 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -2.3767 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -2.9677 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -3.2963 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -1.6732 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.6397 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3793 -2.4909 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 0.3281 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -3.6463 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 2.8513 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 5.0453 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 4.7808 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -5.1285 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 5.8659 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 -0.3809 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.9545 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 -3.6385 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 3.1419 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.5641 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 4.6811 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5798 1.3778 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 2.7131 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0181 3.6476 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 50 1 0 0 0 0 5 14 1 0 0 0 0 5 51 1 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 57 1 0 0 0 0 9 27 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 11 31 1 0 0 0 0 11 61 1 0 0 0 0 12 41 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 27 32 2 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 58 1 0 0 0 0 36 39 1 0 0 0 0 36 59 1 0 0 0 0 37 40 2 0 0 0 0 37 60 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 41 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 M END > 85261790 > 1.6 > 2 4 83 20 99 9 72 64 70 56 97 66 63 47 16 76 96 21 44 45 59 98 71 17 88 30 100 85 11 101 12 15 53 48 78 38 84 79 41 73 80 19 82 87 13 61 65 51 3 33 5 24 36 27 86 6 10 57 22 81 75 39 35 90 37 32 77 14 7 67 1 69 29 28 62 91 74 94 52 68 43 46 95 40 18 93 8 42 60 23 92 55 54 50 34 25 26 58 31 49 89 > 55 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 19 0.08 2 -0.43 20 0.63 21 -0.15 22 -0.15 23 0.09 24 0.08 25 0.09 26 0.08 27 0.08 28 0.47 29 -0.15 3 -0.36 30 0.05 31 0.09 32 -0.15 33 -0.15 34 0.03 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.68 40 -0.15 41 0.08 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.45 65 0.15 66 0.15 67 0.45 7 -0.16 8 -0.53 9 -0.36 > 8.2 > 18 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 19 21 22 24 25 26 rings 6 23 27 29 32 33 35 rings 6 34 36 37 39 40 41 rings 6 7 24 25 28 30 31 rings > 41 > 0 > 5 > 0 > 0 > 0 > 1 > 53 > 0514FDDE00000002 > 145.3803 > 91.44 > 10074138 170 15304731465846405659 10439779 11 18192971915642420904 10556698 54 18265059196373025221 10675989 125 18264488373987818202 10842077 115 17832386016768368277 10864689 126 18264203604586088157 10985338 8 17905598158082076912 11136256 1 18130241371690818659 11331351 85 17470981723737514795 11513181 2 18122345954183765557 11966995 178 18269548340106555173 13944108 23 17975126544567919245 140371 6 18271258178790889000 14537116 161 18340765923849719317 14790565 3 18335136549027676411 150020 26 18128253600121804352 15320291 9 18121773091921292677 15320467 1 18191576472458473541 15351339 4 18123179113847670841 15968369 26 17912903252885595457 15975801 100 17023730244001918468 16067689 134 17765154974034685113 16992727 255 18113907091563121828 20642791 239 18335427837439779619 21133410 127 17609484283496057613 21133410 62 18188501160141873881 21857420 4 18340775849545442620 21860390 5 18342175617904257742 21987440 362 17977656838799666124 22440779 20 16737807918465686674 23559900 14 18272652389183130634 24180151 248 17760945325635791931 3298306 158 17477213090555332752 4066623 53 18052542063063201190 437795 70 18057334898271850116 46194498 28 18198069277282365350 508180 173 18408048411527548552 508706 21 18261666086478974571 53794403 172 18189618417836297781 6086070 43 18262498369272940047 6371009 1 17903324303531042251 > 773.33 14.49 7.08 1.99 14.75 3.66 0.38 2.68 7.94 -0.08 -0.25 -1.8 0.44 2.92 > 1707.368 > 410.2 > 2 5 10 $$$$