60157778 -OEChem-04252405533D 47 50 0 0 0 0 0 0 0999 V2000 -1.4711 2.1930 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 -1.6698 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 1.2116 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 2.2588 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 0.3376 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 3.6009 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 0.0219 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 0.2320 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 -1.1867 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 0.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 2.4384 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 -1.8716 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -1.8703 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.0985 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -3.9238 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -3.2402 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -3.2388 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 2.2050 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 0.9768 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 3.4747 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -5.3872 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 0.2470 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -0.8353 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 1.5503 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9940 -0.6142 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 1.7713 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4912 0.6891 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2485 -1.3708 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -1.3530 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 -1.3506 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 0.1093 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -0.6791 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -3.7625 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -3.7600 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 2.2146 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 4.3892 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -5.8746 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -5.8753 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -5.5573 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -0.9543 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -1.8541 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 2.4391 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 2.7862 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 0.9327 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 -2.3261 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5455 -0.8398 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5464 -0.8363 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 20 2 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 60157778 > 0.8 > 1 34 33 22 9 48 31 38 16 45 49 10 15 30 17 35 8 36 29 21 18 32 37 7 40 39 14 25 13 44 41 46 26 47 12 23 50 42 6 11 24 43 5 27 3 28 4 19 20 2 > 41 1 -0.57 10 0.29 11 0.31 12 -0.15 13 -0.15 14 -0.18 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 0.69 2 -0.36 20 0.38 21 0.14 22 0.12 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.15 3 0.33 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.06 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.49 6 -0.58 7 -0.55 8 -0.2 9 0.05 > 6 > 10 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 acceptor 1 7 donor 4 3 4 6 11 cation 5 3 4 8 10 11 rings 6 22 23 24 25 26 27 rings 6 3 6 11 14 18 20 rings 6 9 12 13 15 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0395EF5200000001 > 89.4614 > 50.926 > 10050765 1 18339080363871333665 10319688 140 18410856538440006770 10411042 1 17978510828700515734 10595046 47 18413108377430370913 10835480 77 18408597051267832269 11135926 11 18338784714974220638 11421498 54 17632306661690380016 11475781 23 16806145702401712759 11719270 70 18411132580625466440 11963148 33 18269548507177932207 12107183 9 17910120101450958433 12730499 353 18409453621637080624 12788726 201 17346889922766878849 13073987 5 18412266125880180809 13533116 47 18413669115443661611 1361 4 18411699924795272007 13692114 37 18267011954989411666 13785724 45 17910680860543706006 13955234 65 18341892996013276800 14118638 360 18343022199209009441 14675020 138 18200861998499639696 14790565 3 18050287260961744116 15250474 111 18200296832232485927 15328684 2 17274557442944521563 15400415 2 18338516472982224073 15927050 60 18269273624237425606 16990366 60 18120090590102346450 16991971 28 18198912401375724158 16992752 21 17835530319740464438 16993427 108 17316742284960400002 16993438 75 17756991477369197770 17492 89 18339923688961997769 17844677 252 18338803317137299889 17859628 70 18411136909662467118 18335252 98 18336550529908196787 19319366 153 18271802496938972284 19427546 62 18121500421643408476 20028762 73 18342738546773154380 20645477 70 18410293579626871980 20771845 140 17561358483733411494 20775438 99 18334570282990945811 21049683 118 17908962633761246552 21133410 32 16303790908350794234 21197605 99 18265053707284098395 22224240 67 18339919445935833760 22956985 138 18191577550906325410 23559900 14 18266453218393229721 239999 70 18272940414375020244 25222932 49 18129940212599221039 255183 451 18128543656860047302 3178227 256 18409724093693699016 32027 91 18120646938510691727 3411729 13 18410292527845233180 3421961 26 18339640015120436530 4073 2 18261117426139814019 50009960 94 18042383782318892491 5104073 3 18130507427777089465 57359948 33 17676202460026354533 59755656 215 18335706052721344236 6025842 7 18410855481903691694 613672 6 17689128146834788246 6441014 3 17617656553640039651 6695519 79 17982469383475230291 6700243 42 16836588769994019502 7970288 3 17834113048244614067 9658208 31 17910393120032922592 > 539.58 17.63 5.51 0.82 40.48 4.8 0 1.71 0 -12.03 0 -0.68 0.56 0.01 > 1185.346 > 290.9 > 2 5 10 $$$$