66965834 -OEChem-05042413233D 51 55 0 0 0 0 0 0 0999 V2000 -1.9005 2.1377 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.5261 -0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -0.5516 1.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 0.4118 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 -0.2033 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.0932 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 0.4631 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -0.2139 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 0.7947 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -1.3076 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 0.9260 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 0.6805 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -0.4519 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 0.0040 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.4150 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 0.6338 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5970 0.6883 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2324 -1.4140 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 1.1499 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5965 -0.1301 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 1.9942 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 -2.3990 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -0.4160 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 1.9447 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -1.7404 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9890 1.1952 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5301 -1.1790 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 2.2249 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 -2.7701 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1223 -2.4899 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 0.9550 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 1.4451 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -0.9699 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -0.1627 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 1.4560 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 -2.2668 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 2.5877 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 1.6948 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 2.6516 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.8499 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -2.0127 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 -3.2044 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -0.4750 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -0.4987 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 2.7860 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -2.0279 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0344 1.4377 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5857 -0.9833 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 3.2469 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 -3.7915 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 -3.2921 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 31 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 25 2 0 0 0 0 16 24 2 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 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 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 66965834 > 0.8 > 5 4 14 2 13 8 3 16 7 1 17 15 12 10 11 6 9 > 43 1 -0.57 10 -0.14 11 -0.15 12 0.09 13 -0.15 14 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.54 2 0.03 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.27 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 6 0.13 7 -0.15 8 0.23 9 -0.14 > 4 > 9 1 1 acceptor 1 2 donor 1 4 donor 3 2 3 6 cation 5 2 3 6 7 8 rings 6 15 16 20 24 26 28 rings 6 15 20 25 27 29 30 rings 6 5 9 10 17 18 23 rings 6 7 8 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03FDD14A00000005 > 99.0899 > 45.806 > 10258705 36 18272662241844402854 11135926 11 15791731880289154729 11200772 48 17822015345548462683 11315181 36 18343303661438065961 11524674 6 17203324520865139807 12082328 90 18343300345185080861 13540713 5 16807273710278193377 1361 4 18339643343494043342 13782708 43 18060138717289347823 13811026 1 18412543223382805390 13885169 127 18411700963628140405 14068700 675 17894632560486509301 14294032 229 16950838116179679668 14461889 52 18340480162532102778 14556957 393 15502663654739263007 14767858 380 17022903449479700835 14856354 85 15985101933746615933 14933364 13 18342174457836254688 150020 25 18341895173608908628 15131766 46 12037173527777983342 15183329 4 16877942754152640330 15352257 5 18273216386998088199 15419008 91 18337934758095608445 15461852 350 18334582347764004716 15510794 2 18272088284474220334 1577012 14 17749383733488843665 15849732 13 18412262843839150524 18335252 98 18272373096471662730 18608769 82 18342174483574481622 18681886 176 18334852853077931785 19841028 212 18268432322745692382 20982279 24 16844473578082045022 21150785 3 18113339712928439310 21267235 1 18260552256073415811 21623969 137 17489874821009778094 21792961 116 17489871497311420480 23081809 10 17022896813823917608 23424782 7 18411701010814498570 23516275 137 17416990368611842862 23559900 14 18341604958843892265 23569943 247 17975698282378421730 23576562 1 15865216739109718598 24771293 8 17821729464167356092 3004659 81 18040996267447504221 3178227 256 16630528453253328918 335507 130 18341611572475693510 3383291 50 18041002907868715995 395649 100 17749113339122185562 397830 11 18200865300680520000 4073 2 18334017211039519467 4325135 7 17821727230393269997 437795 51 17703784847560402314 44317340 157 17917140698132550728 44880568 143 18335424547342765732 4625314 4 18411416198458860133 504579 68 18113328726913851535 504843 32 14562825373275620041 54039377 194 18114468963791092051 5758199 1 17385444293277851017 58083652 198 15626213624689497763 9831232 110 18341057320327321982 999808 66 18201442497652417479 > 596.57 26.43 2.36 1.12 3.55 0.73 -0.26 6.87 4.49 -3.15 0.38 1.01 0.08 2.37 > 1347.285 > 315.8 > 2 5 10 $$$$