50938259 -OEChem-04182413083D 61 65 0 0 0 0 0 0 0999 V2000 1.5508 0.6190 -2.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 3.6503 0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 1.4324 1.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 0.0920 -1.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 2.1350 -0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 0.2982 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 0.4440 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -1.1819 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 1.6579 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 0.9245 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 3.0069 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 2.5748 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -2.3439 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 2.5128 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -0.3986 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 2.0252 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -0.0348 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8283 1.1772 2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -3.3618 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -2.4070 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 2.1988 -1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 2.3678 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -4.5060 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -4.4428 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -3.4881 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 1.5948 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 1.7396 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 1.9088 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 -5.6625 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 1.1170 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -0.3267 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7177 -0.1563 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 -1.1121 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9542 -0.7713 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8296 -1.7270 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5102 -1.5566 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.2845 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -1.1823 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 3.0605 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 4.0320 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -1.3319 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 2.9688 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -0.6958 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 1.4629 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -3.3463 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 -1.6293 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 2.3148 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 2.6134 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -5.2318 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -3.5259 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 1.5469 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.7999 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -5.4498 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -5.8725 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -6.5733 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 0.0658 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 0.4353 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -1.2532 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4853 -0.6395 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2627 -2.3385 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4730 -2.0354 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 30 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 28 2 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 50938259 > 1 > 1 59 63 48 65 54 44 25 66 45 53 56 39 18 15 68 7 30 26 32 23 61 67 43 69 27 40 50 38 12 41 31 46 64 11 29 6 47 2 49 20 35 13 22 19 51 36 24 60 28 58 52 16 34 5 17 14 62 21 57 55 4 37 33 8 10 9 42 3 > 54 1 -0.57 10 0.69 11 0.44 12 0.54 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.54 31 0.12 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.48 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 0.12 8 0.44 9 0.09 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 13 19 20 23 24 25 rings 6 14 21 22 26 27 28 rings 6 31 32 33 34 35 36 rings 6 4 5 7 9 10 12 rings 6 7 9 15 16 17 18 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0309419300000001 > 112.9872 > 45.698 > 10190108 129 18411696587235950798 10316853 100 18410859888661547646 11443803 9 17605014653465482092 11478447 30 17755007602058643251 11828532 37 17240772842902706641 12202916 173 17895187835469892472 12977781 61 17827054248060428716 1361 2 18409733980080582539 14910700 183 18339353192893917328 15183329 4 13912591767768733509 15347590 135 17989481944036102672 15448158 91 18050564041481568414 15510800 12 18113628888966096171 19301679 30 18410862053753060257 19315092 285 18129664084487665162 20028762 73 18340764931210814622 20609170 109 16307064012811547042 20775530 9 17754754727194133442 21057603 30 11526520809148803154 21197605 99 18342736347154326014 22122407 14 9583523144513406119 22956985 138 18119241758735546602 25222932 49 18343581824124215980 3986486 107 8790607052413462760 4408954 87 18270952553113631990 50009960 94 17898272927564247322 5104073 3 17703518688405758521 5223283 242 8141541166008154169 58902169 19 11891325483121106785 6441014 3 17616815431666189867 86090 222 18335147487707830482 9831232 110 18260833687926581877 > 708.31 19.07 5.91 1.82 45.65 8.21 -0.08 6.96 6.78 -7.2 0.86 -0.99 -0.62 0.91 > 1565.075 > 377.1 > 2 5 10 $$$$