60482000 -OEChem-04192419383D 49 51 0 0 0 0 0 0 0999 V2000 -4.4102 -0.6976 -0.9548 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 -1.5737 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 -0.3461 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -2.1440 1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -1.2980 -0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -1.7708 -0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -0.8314 0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -0.4111 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -1.8264 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -1.1874 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 -2.5994 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -1.6421 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 0.7995 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 -0.8299 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 1.9811 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 0.8002 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 -0.1497 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 3.1636 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 1.9827 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 3.1643 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 0.5939 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -0.2111 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 1.2761 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 0.4714 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8810 1.2148 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 2.0713 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 0.4536 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -0.0634 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 -2.5024 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -0.9996 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -0.5321 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -2.0218 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -3.4771 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -2.9578 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 0.1899 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -1.2943 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 2.0044 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.1085 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -1.3642 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 4.0835 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 1.9833 3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 4.0849 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 0.6572 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -0.7868 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 0.4235 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8092 1.7401 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 1.4143 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 2.5869 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 2.8402 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 60482000 > 1.2 > 1 55 59 52 28 45 65 39 24 40 38 17 12 53 71 58 23 49 14 63 31 33 6 51 22 32 67 43 70 3 5 64 15 68 57 10 29 66 8 61 25 16 4 35 11 56 60 13 19 42 36 48 7 27 69 62 20 18 46 44 47 9 34 37 54 2 21 50 41 26 30 > 36 1 1.45 10 0.3 11 0.3 12 0.57 13 -0.01 14 0.43 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 3 -0.65 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.85 6 -0.66 7 -0.87 8 0.36 9 0.36 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 6 13 15 16 18 19 20 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039AE1D000000001 > 63.1538 > 40.614 > 10 15 16443344299685456158 100830 2 18335150756458147204 105312 117 17346596370025302318 10670039 82 18272928327836109912 11315621 246 16916208014211042511 11477941 20 17488159630695557005 11578080 2 16915962685953108567 12390115 104 18343026566441409891 12422481 6 17603866646554864148 12596602 18 17240765103097358137 13167372 99 18408600354133865466 14251751 18 10809349944499454452 14347329 18 18342174471121590226 14790565 3 18335141999077222884 14848178 5 8357960148542185161 14950920 106 16081379539550694400 15163728 17 18059864904602884663 15183329 4 16630527315255826574 15188451 53 12468646057511308857 15348495 7 13551192199533155862 15604295 49 17986386901627395992 1768 23 18263946400559757196 17780758 139 12468356834540417391 17913733 40 16515682213237731466 19958102 18 14117802405794044332 21302155 148 18339366257841767416 21458453 9 13695879164020809150 21599406 157 15482669104724065836 21756936 100 18341890796594472930 21774942 28 18202283616017108888 22122407 14 18189063143559120584 23198884 109 18131631205358358966 249057 25 18336814334635428370 25122255 55 11819271118813948768 2838139 119 18343861122016678952 312425 54 13262666011756627556 3680242 22 18040713650447459628 397830 11 13046233831156451806 4098825 35 17775011141829908958 4197921 191 18187930624753772494 445580 204 18412829101577012608 4487111 67 18124877858959955936 46194498 28 16414619614212533360 5364581 5 14490484117800737566 5937810 71 18043831973152138804 6299153 45 18262790749809731050 636775 72 18270392932340068976 6608658 132 18201142309228755469 7062679 6 18411139143124264024 7808743 9 18342455902995711683 9953998 17 11963385245958912390 > 506.37 18.12 3.12 1.85 24.52 1.33 -0.3 11.19 -0.25 -3.87 0.65 -0.12 0.51 -3.32 > 1056.075 > 286.5 > 2 5 10 $$$$