53323158 -OEChem-04192400233D 45 47 0 0 0 0 0 0 0999 V2000 -1.1834 -1.6987 -1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9701 0.4443 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.4444 0.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -0.8560 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 0.4024 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 0.2454 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 0.3744 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -0.4968 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 1.8069 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 1.7219 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 0.1461 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 0.0507 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 -1.0592 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 -1.3820 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.7186 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -0.4115 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -0.4687 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 0.8114 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 0.8027 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 1.7296 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -0.0881 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 0.1517 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -1.5506 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 2.5535 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 2.0814 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 0.9557 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -0.7941 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 1.9626 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 2.4152 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 0.8051 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 -0.9384 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.0142 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -2.3118 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 -0.2501 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -2.3151 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -2.3346 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -0.9406 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -0.0851 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -0.7640 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 0.1145 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 1.4232 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 1.4354 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 1.9822 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 1.2391 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 2.6571 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 53323158 > 0.8 > 1 16 8 40 24 11 17 32 12 36 14 15 20 25 10 28 23 30 5 39 37 4 7 18 22 21 3 38 9 13 35 34 6 26 33 27 29 19 31 2 > 14 1 -0.57 13 0.69 14 0.3 17 0.3 18 0.3 19 0.57 2 -0.57 20 0.06 3 -0.73 32 0.37 34 0.37 4 -0.73 5 -0.66 8 0.3 > 7.2 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 14 15 16 17 18 rings 7 6 7 8 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032DA59600000001 > 43.1957 > 30.498 > 10 15 16950279659305764556 10354089 29 17967814955435758434 10498660 4 17703512086618635153 10670039 82 18272380728713385500 10803635 8 11671790334066612697 11089746 13 18130498717551640696 11128504 68 15410609306934833200 11315181 36 13190343469897190423 11796584 16 8502654822232611792 12507557 5 17676489458341757877 12523318 42 16298680476945590633 12553582 1 10591760948580851999 12555020 224 8790597071289358993 12596602 18 16805323327085137264 12633257 1 16009035020401379066 12670546 56 17822568305233171299 128620 24 17561362864188128759 12892183 10 17530966839268192323 13583140 156 17894631482886761755 13631057 29 18267859678739743743 13675066 3 17022621948801907491 13685833 64 8142077672353770685 13914758 101 14418121934274443663 14123255 352 18334858346341077212 14251752 14 12535080688849817819 14251764 30 11599710814568811501 14252887 29 15574708076460340834 14341114 176 17458067057819636808 14576447 43 10735883872330560180 15183329 4 15769506356677290430 15188451 53 14924237079114512945 15537594 2 10519988162151012581 15880784 105 13984955055523497557 17857418 61 8790888475560109312 18186145 218 15482663551172810475 18915474 69 10087627208986427810 193927 3 8142088697318288336 19489759 90 15213014947716736637 19784866 240 10087651407143435662 200 152 10735881681248626710 20281389 69 18411133650146260552 20281475 54 8502074259071840555 20374829 77 8574712386289904529 20645477 56 18131634504098827631 20645477 70 15697731324121642758 22393880 68 14045733807559300317 23198884 109 16845578625178216157 23402655 69 15554453963494720915 23557571 272 17489027179465645799 23559900 14 17023758783891099827 26918003 58 14562530678352361717 2767999 5 18343017809298667936 2838139 119 18131627898650265992 3004659 81 10735875058335001702 314173 85 13045941278810549599 351380 180 17894629240945520541 3545911 37 18408325488326151490 4325135 7 18060135471000752511 465052 167 8934994897412788841 474 4 18259985993898537858 4921388 177 15051722127923995237 5104073 3 17895761673592702937 542803 24 17918275346148725059 5924683 9 16588598624936820139 59682541 35 18189063147948507707 633830 44 18058174921208909983 7808743 9 18342739671463859018 90127 26 18188216381575649979 > 384.91 14.26 1.69 1.27 4.51 0.2 -0.04 6.18 1.74 0.69 -0.13 -0.1 0 -0.76 > 801.562 > 219.8 > 2 5 10 $$$$