2814968 -OEChem-09182619363D 37 41 0 0 0 0 0 0 0999 V2000 -0.3897 -0.4670 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -1.3803 1.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.2016 1.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -0.2187 1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 0.8884 -1.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 0.2420 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.8741 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 0.2346 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -0.9384 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -0.2667 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 -1.9819 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 1.3656 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 -0.8889 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -0.6664 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6733 1.3507 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -1.9892 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -0.4291 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0496 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 0.5110 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 0.2883 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 2.4658 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 2.4582 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 0.6714 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 0.1651 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 0.7109 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 -2.8494 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 1.4174 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2143 -0.9167 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6601 1.3669 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 -2.8517 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.8624 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 0.4381 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 3.3286 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 3.3150 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 1.1038 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 0.0178 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6874 1.0231 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 4 24 1 0 0 0 0 5 19 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 21 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 2814968 > 0.6 > 1 12 9 6 4 5 10 2 8 3 11 7 > 35 1 -0.28 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 0.43 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.31 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.62 7 0.05 9 0.43 > 2 > 7 1 4 acceptor 1 5 acceptor 5 1 2 3 9 14 rings 6 10 17 18 19 20 23 rings 6 4 5 18 19 24 25 rings 6 6 7 8 11 13 16 rings 6 6 8 12 15 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002AF3F800000001 > 75.7253 > 35.591 > 10 15 13984665880044640388 10076449 9 18272083930057708311 10087517 78 18410290298357000997 10411042 1 17912072048808805471 10595046 47 18411978096102874926 10730089 173 18342457032878188713 10906281 52 17894926130839535390 11049842 53 17698996285311586131 11089746 13 18334857247172353592 11315181 36 18261109720256432214 11524674 6 14345796050134470273 12166972 35 17676770997563669149 12236239 1 18260263040468606162 12516196 113 12103843458297767290 13631057 29 17823136890896452635 13673619 4 17202762756486422975 13911987 19 15267339634626620693 13914758 101 18342459206316321818 13947920 75 18413666907477082397 14848160 23 16774081786819245046 15183329 4 18202563960324903506 15461852 350 18201439216544894494 1577012 14 18259984859805586536 16988056 13 15529965280340649301 16992828 155 18042963173660532181 17844677 252 18130505339716055984 17913733 40 15647051538546165264 17980427 23 18261680345554055260 1813 80 12463296950558757651 18222031 100 12247391263908405346 19489759 90 18202565094133063526 20511986 3 18262223474117295208 21033648 144 17459470129388644086 21033648 29 16630232654423445586 21033650 10 18198086727792134372 21623969 137 15430036535273983664 21756936 100 18261118465537762987 22061861 79 16128660734505056820 22393880 68 17704065209449564374 23081809 10 18333445452704097418 23198884 109 18343302561192818791 23402539 116 18408318904130503526 23557571 272 17775845731020779657 23559900 14 17131825490964635971 23569914 152 14759032973912716580 23569917 315 17894915130706663699 23569943 247 17460578231205168770 25147074 1 18262504910518727371 2838139 119 18259704501478571228 34797466 226 17417812893502744240 4169191 19 17386856195927548308 46194498 28 17203036512588887729 474 4 17894914005819817763 5104073 3 16733550558720766880 5283173 99 17775005661119109048 57724786 102 16588600789283832668 59755656 520 17530966899619488963 6299153 45 18189893119913054138 6327066 14 18194960743790207269 6328613 192 17895203250846346588 7226269 152 18334297548040092704 > 488.69 17.14 1.94 1.46 15.37 0.54 0.05 5.54 -3.7 -4.57 0.03 0.93 -0.23 -1.59 > 1123.297 > 253.2 > 2 5 10 $$$$