70537566 -OEChem-03282414513D 86 91 0 1 0 0 0 0 0999 V2000 -4.1406 -1.6516 -0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 -1.7767 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -1.2475 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2568 1.8127 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 0.8620 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2529 0.3690 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 -2.2858 0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6091 -0.7416 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2291 2.0802 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 3.5537 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 -0.8669 -0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8119 -1.0085 -0.9910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7321 -0.0015 -0.5042 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7066 0.5943 -0.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6414 -0.1617 -1.2661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1225 -1.6449 -1.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2984 1.4292 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 0.5444 1.0260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5676 1.5599 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 -2.4579 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -1.3275 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -2.6247 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 -0.8016 1.7572 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7591 0.7477 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 -2.0384 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 1.0866 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -1.0960 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5038 0.2457 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 0.3613 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 0.8006 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -1.4833 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9499 1.9265 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9721 0.0997 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -0.4045 0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2882 0.7402 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 -1.0927 0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4171 -0.1883 0.4937 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8442 1.7646 0.2655 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2266 1.2121 -0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5859 3.1115 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -0.7948 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -0.2235 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -1.7655 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 1.7352 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 2.1428 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 1.3296 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 2.5968 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.3923 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -3.1340 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -2.7965 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -0.8880 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -2.4176 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3975 -3.6568 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -2.4930 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -0.6617 2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 1.7985 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 0.7090 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -2.0682 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -3.0582 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 0.4305 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 1.1453 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 2.0904 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 1.3197 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 0.0294 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -0.2807 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 1.0807 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.4862 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -2.5897 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -2.3395 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -1.7615 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 -0.6687 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -2.5786 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 1.8427 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5251 2.8972 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7289 -0.7723 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -0.2356 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -1.3989 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 -0.1418 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 1.9013 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 1.1791 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -2.0353 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 3.0168 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 3.8634 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 -0.8122 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 2.1271 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 4.4072 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 68 1 0 0 0 0 2 23 1 0 0 0 0 2 72 1 0 0 0 0 3 27 1 0 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 35 2 0 0 0 0 7 36 1 0 0 0 0 7 81 1 0 0 0 0 8 37 1 0 0 0 0 8 84 1 0 0 0 0 9 39 1 0 0 0 0 9 85 1 0 0 0 0 10 40 1 0 0 0 0 10 86 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 35 1 0 0 0 0 33 75 1 0 0 0 0 34 36 1 0 0 0 0 34 76 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 M END > 70537566 > 1 > 2 6 1 13 9 16 5 12 14 4 8 15 17 10 11 18 3 7 > 31 1 -0.68 10 -0.68 11 0.28 18 0.14 2 -0.68 23 0.28 27 0.28 3 -0.56 30 -0.28 32 0.42 33 -0.14 34 0.56 35 0.71 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.43 40 0.28 5 -0.56 6 -0.57 68 0.4 7 -0.68 72 0.4 75 0.15 8 -0.68 81 0.4 84 0.4 85 0.4 86 0.4 9 -0.68 > 7.8 > 21 1 1 acceptor 1 1 donor 1 10 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 11 14 18 21 23 rings 5 4 30 32 33 35 rings 6 11 12 13 14 17 19 rings 6 12 13 15 16 20 22 rings 6 15 16 24 25 27 29 rings 6 5 34 36 37 38 39 rings > 40 > 14 > 0 > 0 > 0 > 0 > 1 > 1 > 0434515E00000002 > 152.2331 > 106.854 > 10 15 18409168800854362023 10165383 225 17917990555568421438 10670039 82 12895075081388661459 11828532 37 14835829751071007081 12166972 35 10159697988548048643 12596602 18 18334298694653546851 12664476 115 18334290960087540948 12741549 16 14851602180772995774 13150687 139 13542462068265537836 13383668 362 17678193770168534049 13782708 43 13912323529268864060 13811026 1 18409171021954087659 14118638 360 16081642275964654065 14394314 77 17967534554491334177 14856354 85 17489871569930186871 15064986 96 18343032085532784631 15183329 4 13254802321927376702 15301273 46 17749389256495097398 15461852 350 17489866060125579655 1577012 14 18272646870535095134 15840311 113 18408606963735379244 19315958 150 18339930312245076251 19958102 18 11527950071195198804 2026 5 9367080947243640280 20691028 202 18272367619993001184 21033648 29 16844423038737609538 22224240 67 18334858303148953923 23576562 1 15338258203854783360 24771293 8 18130793318265419161 249057 3 18343582950407895446 25269216 80 15625365978117669021 3103668 31 14691136233154578869 3178227 256 18113898252625447458 4093350 32 18410857647068823810 4169191 19 18412545388959549769 4258327 124 18131354154761926549 45266715 3 12895081717245236724 4625314 4 18410856555582543535 5028188 123 18338244864162305214 5219985 9 12757151285747790247 54039377 194 10665230354330306513 6009941 240 17603872217533642105 6081469 158 16805601417590474266 6086070 43 17131547357382693873 6523845 18 16128650829956933736 9953998 17 17676209087013393395 > 764.49 24.59 2.73 1.6 1.82 0.71 0.23 11.42 -6.07 -2.82 0.11 0.86 -0.54 -0.9 > 1645.033 > 415.8 > 2 5 10 $$$$