51041672 -OEChem-04252412123D 57 61 0 1 0 0 0 0 0999 V2000 -2.8277 -0.6779 -1.3762 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 2.3127 1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.3664 -2.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 0.2840 -0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -2.3941 -2.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 0.1410 0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 0.0295 -1.3528 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9241 0.9277 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5517 0.7045 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -0.8467 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -0.3158 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.7044 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.3688 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 1.3457 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.0483 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 0.9692 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -1.9084 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -1.7826 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 3.2016 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 2.8652 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 -0.4161 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3224 -2.1160 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 -1.6025 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 -3.1843 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -1.4873 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 4.5308 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 4.1942 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 2.4423 3.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 5.0271 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -2.5728 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 -4.1546 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -3.8489 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 2.9691 4.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -4.8865 2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 0.5748 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -1.8942 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -0.7376 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 1.4713 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.8254 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 2.2455 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 -2.9022 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -0.6189 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 -3.4518 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 -1.7511 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 5.1780 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 4.5819 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 3.1428 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 1.4771 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 6.0619 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -2.3236 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -5.1464 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 3.0909 5.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 2.2867 4.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 3.9354 3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -4.4318 3.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -5.5857 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -5.4504 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 5 18 2 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 19 39 1 0 0 0 0 20 27 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 30 1 0 0 0 0 23 42 1 0 0 0 0 24 31 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 51041672 > 0.8 > 3 12 23 18 5 4 8 19 17 6 21 20 22 9 16 15 11 7 14 10 13 2 1 > 45 1 1.45 10 0.5 11 -0.14 12 0.09 13 -0.14 14 0.08 15 0.09 16 -0.15 17 -0.01 18 0.47 19 -0.15 2 -0.36 20 -0.15 21 0.47 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.14 34 0.14 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.85 8 0.64 9 -0.14 > 5.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 12 15 18 21 22 25 rings 6 13 19 20 26 27 29 rings 6 17 23 24 30 31 32 rings 6 9 11 12 14 15 16 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 030AD58800000003 > 95.3106 > 50.864 > 10190108 129 17901973863156562097 10305334 12 17045356443597934906 10675989 125 17260742950750358076 107951 10 17976830787168790839 11488393 25 17394173565251511036 12156800 1 13921972667183683507 12160290 23 17912676542756404477 12202916 173 17258437656770295933 12403259 327 16886893990452779105 12786520 15 17559980846432853879 12788726 201 18265032692119310623 14363568 33 17471869467933178900 14955137 171 17471851879853139472 15324884 4 17908963741108277928 15361156 5 18342182159065668326 15463212 79 17974281024041383788 15775530 1 17912891042187973592 17974551 9 17984448448982439859 19315092 285 16125534986129738487 20600515 1 17752455884514283189 20739085 24 17838058469921653896 21049683 118 17765689361557951800 21796203 349 17467950752890033746 22956985 138 17104530342607096634 24893989 43 13580305103263843464 24941158 1 16672792799635405107 283562 15 18263356985355046365 3298306 158 17326343121091861591 3380486 145 17917714612366799494 3380486 77 17320087157902660653 3552219 110 17694827203849572084 4058900 60 17330011096430849308 44802255 64 17321585620557980430 5265222 85 17467666722523911366 59444896 2 16396702006928375740 > 669.23 7.28 6.96 3.07 9.67 2.75 2.44 -5.81 -0.79 -8.07 2.24 -0.39 0.5 4.26 > 1468.6 > 361.5 > 2 5 10 $$$$