7967041 -OEChem-04242419553D 49 53 0 0 0 0 0 0 0999 V2000 -4.9841 4.1827 -0.7342 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.5953 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 -1.5972 1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 0.7464 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -1.9240 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -1.6892 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 -2.1678 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -1.1435 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -1.2980 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -1.7522 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -0.8285 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -2.8148 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 -2.2827 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -0.5170 2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -0.8900 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9939 -0.9159 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 0.3857 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -3.1618 -2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -2.8923 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 1.1414 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 0.4705 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 0.6061 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 2.3623 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 1.2771 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 1.3291 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.8013 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 3.0401 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 2.4969 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 2.5963 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 2.0685 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 2.9659 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -2.6359 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -3.0239 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -2.0581 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -0.9561 3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -0.6472 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 0.5564 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -1.9291 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -0.2426 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -3.6545 -3.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -3.1895 -3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 2.7951 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 0.8606 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 1.0800 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 0.1245 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 3.9890 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 3.0238 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 3.2956 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 2.3569 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 M END > 7967041 > 0.8 > 1 5 13 6 14 9 10 15 4 11 2 3 12 7 8 > 44 1 -0.19 10 -0.1 11 -0.12 12 -0.11 13 -0.18 14 0.18 15 0.57 16 0.42 17 0.47 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 0.09 22 0.08 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 0.19 32 0.15 33 0.15 34 0.15 4 -0.57 40 0.15 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 0.33 6 -0.05 7 -0.2 8 -0.18 9 -0.24 > 3.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 2 11 16 17 20 22 rings 6 20 22 23 24 27 28 rings 6 21 25 26 29 30 31 rings 6 5 7 12 13 18 19 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0079914100000001 > 102.6836 > 45.806 > 10165383 225 17774737441081516723 10369192 42 17916324856019349953 105312 117 17918274263780173319 10871710 139 18267020755292563183 11578080 2 17844270466438624355 12107183 9 17969773086797296498 12403259 118 18335126579696211907 12422481 6 18261107414101704116 12788726 201 18126552651375825175 13149001 5 16700874150657783699 133893 2 17628382396720981386 13761468 95 18127722437480199832 13911987 19 17846503634151234849 14294032 229 18131354142125340583 1454969 45 18342735257055305991 14713325 29 18268151031808581599 14790565 3 18260553367937546240 15064981 113 17774736268655957788 15163728 17 18129676209396423961 15575132 122 18340487867508122653 15961568 22 18334861598080025173 17980427 26 17968363555413756298 20511986 3 18339916113193836064 20715895 44 18047464522661183097 21223535 225 18335984289941826988 21344244 181 14979950415430710751 21756936 100 18261955279633040794 22122407 14 18186525401459314392 23559900 14 17978797801124485191 244849 19 17824854181138620483 2838139 119 18335416837923279277 312425 83 18128550447524796924 3388396 114 17187280708785158988 340366 18 18201154348296879806 3472631 163 18116428142755124257 44249763 50 17843676906095522592 44802255 64 18200606911801722654 46194498 28 17840869573841840285 469060 322 14057277670481307435 5081480 168 17411362926640146805 57527293 21 18341624685755530379 5951187 136 17398659113838680013 633830 44 18259981604896038410 6376802 137 16809284996719372443 6608658 132 18267016344376994245 7288768 16 17313668251583983184 > 608.1 12.25 4.36 2.07 6.05 1.5 -0.23 13.88 -0.37 -2.95 -3.19 -0.13 -1.97 -1.44 > 1377.92 > 320.4 > 2 5 10 $$$$