17389370 -OEChem-03282421473D 41 43 0 0 0 0 0 0 0999 V2000 1.3746 3.2649 -0.1850 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 4.3045 -0.2237 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5982 2.2702 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -0.2070 0.1473 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6799 2.1047 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 1.3880 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 0.5400 -0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -2.4078 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -2.8436 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -1.0622 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -0.5995 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 1.1211 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -1.9332 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -3.3499 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -4.2807 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 1.5563 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 0.8011 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 3.2741 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 0.0897 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 1.0506 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6862 0.4752 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -1.2176 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7305 -0.4463 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -2.1392 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 -1.7534 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.6594 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.1524 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 -2.2440 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -2.8360 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -4.1270 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -3.8180 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -4.4542 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -4.6080 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -4.9090 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -0.2947 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 1.4876 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -1.5511 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 -0.4475 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 -0.1465 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -3.1554 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3543 -2.4706 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > 17389370 > 0.8 > 1 15 20 17 18 5 16 22 21 19 2 13 6 3 7 14 4 11 8 12 9 10 > 35 1 -0.08 10 0.21 11 0.21 12 0.53 13 -0.15 14 0.14 15 0.14 16 -0.05 17 0.47 18 0.15 19 0.09 2 -0.78 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 3 -0.57 35 0.06 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.03 40 0.15 41 0.15 5 -0.57 6 -0.51 7 -0.37 8 -0.14 9 -0.14 > 5 > 6 1 3 acceptor 1 6 acceptor 1 7 donor 5 1 5 12 16 18 rings 6 19 21 22 23 24 25 rings 6 4 8 9 10 11 13 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0109573A00000001 > 74.3359 > 30.453 > 10595046 47 18340770468099061257 11719270 70 18265608956862285448 12107183 9 18125168139172894281 12623949 98 18409175428321086303 12730499 353 18264497358537032033 13533116 47 18335423486959798145 13551218 46 18412265039311503023 13785724 45 18055365642823898295 13955234 65 18340204189008065168 14251740 57 18059580143870859902 14347424 109 18413112745538627369 14863182 85 18190463951147846524 15001296 14 18261386780756531267 15250474 111 18129652145069750615 16992610 120 18122347050720542456 16992752 21 18122633743781363614 17492 89 18410855430427550041 17844677 252 18409453566388256577 17857418 61 18413103970740820227 17859628 70 18410293618656149964 19427546 62 17833552671277263972 1979834 28 17632014148125888215 20567600 70 18336261241711150738 20645477 70 18408322206849805032 21197605 99 18193278726510670315 21421861 104 18341047501324980206 23559900 14 18338789018948623873 239999 70 18335420179434079714 3004659 81 18410578387804146487 3421961 26 18410853235662397048 3680242 22 18340493274988661931 4073 2 18117282673690257705 44062 13 18117274753628327245 50009960 94 17896577609572997795 5104073 3 18272370845977677513 6025842 7 18337674221310682316 613672 6 17980463586545945006 6823239 73 17845953843772062462 7970288 3 18048594824572134234 9658208 31 17694224778762608240 9709674 26 18334861627775082803 > 486.68 15.12 5.2 0.99 28.47 0.62 0.07 -8.26 -2.56 -9.11 0.69 -0.89 -0.78 -0.53 > 1046.253 > 271.1 > 2 5 10 $$$$