67948092 -OEChem-05052419323D 51 54 0 0 0 0 0 0 0999 V2000 1.3442 -0.4140 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 -0.5044 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.5713 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5505 -1.2119 -1.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7215 2.0272 0.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 3.3762 -1.9211 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -0.5010 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4725 0.4907 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -1.4995 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6925 0.0253 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -0.4951 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 -0.6504 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -0.6280 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -0.4132 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -0.5860 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -0.5875 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 -0.4104 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.5831 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -0.4928 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 0.5603 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 1.7156 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 -2.7396 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 0.8238 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -1.8191 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 0.5577 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 1.8479 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 2.4327 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 -1.8219 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -0.6336 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 2.7057 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.1631 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -1.5748 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4829 -0.3564 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -0.6364 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 0.2760 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -1.5217 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -0.3434 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -0.6466 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -1.3658 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 2.0910 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3856 -3.4986 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -3.1650 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 -2.5614 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8112 0.5377 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -2.7541 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0745 1.4757 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 2.3877 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.7244 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 3.4071 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 -2.7494 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 -0.6358 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 23 2 0 0 0 0 5 27 1 0 0 0 0 6 30 3 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 24 2 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 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 30 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 67948092 > 1.2 > 1 15 87 50 79 62 99 36 21 68 43 73 45 70 89 10 94 86 57 67 32 31 64 66 82 101 91 11 100 40 78 72 85 75 65 71 61 93 95 63 74 52 38 13 17 33 76 23 37 84 53 47 19 2 59 34 92 4 77 88 69 60 22 83 29 80 56 39 8 96 49 55 58 9 97 48 41 46 44 51 90 5 6 81 24 25 54 28 42 16 30 20 26 98 3 14 18 7 27 35 12 > 42 1 -0.57 10 0.23 11 0.09 12 0.41 13 -0.14 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 0.42 2 0.33 20 -0.14 21 -0.15 22 0.18 23 0.16 24 -0.15 25 -0.15 26 0.34 27 0.16 28 -0.15 29 -0.15 3 -0.9 30 0.36 33 0.15 34 0.15 37 0.15 38 0.15 39 0.36 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.56 7 -0.02 8 -0.15 9 0.01 > 7 > 10 1 1 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 3 2 4 9 cation 5 2 4 8 9 10 rings 6 13 20 24 25 28 29 rings 6 5 8 10 21 23 27 rings 6 7 11 14 15 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 040CCE3C00000001 > 91.476 > 50.861 > 10076449 9 16845570929694191123 10391435 84 13254501076852316652 11135609 127 18272082847262265216 11315181 36 18410290316522709623 11646440 116 16588024606467360076 11719270 70 17346315973671549574 12082328 90 18341890801585876623 125118 31 18410295813495688788 12516196 113 11167941360043116778 12838862 33 15769198471878514126 13383668 251 16371014065956518173 13740195 50 18336273397349066825 13885169 127 18201717332271935315 13914758 101 18411702062986547200 14118638 360 14476971056214814346 14251752 14 17988641882760717235 15131766 46 18053379079581234676 15183329 4 17846508044829894672 15276724 80 18187641354206062029 15419008 47 17022895753626470172 1577012 14 18411142480419725180 15979999 66 17418368108115084904 16989713 51 16772939467542925671 19841028 212 18058448708754122614 21033648 29 16588593127700226096 21150785 3 17847058870227295787 21756936 100 18041001709862100299 23198884 109 18408322185913038899 23559900 14 17418082240051039179 249057 25 18202013114270103784 2838139 119 17894628154028657380 394071 54 17168143498840339884 397830 11 17169002247058700568 4073 2 18335142032946942202 4098825 35 18340765961881464370 4339292 15 16916490567862893391 44555599 121 18410863152689584240 44802255 64 17968079891327648847 4760202 170 18334564738124707469 4918590 53 17894922862105608145 5265222 85 18059008505715693319 5758199 1 17967250875610922851 58902169 19 18411416237350436334 6328613 192 18413109463835407705 68570916 9 18339078314923494598 99344 41 18272367555922315934 > 586.61 28.83 2.5 1.33 13.45 1.48 0.09 7.12 -2.64 0.88 -1.1 0.27 0.19 -3.43 > 1284.629 > 316 > 2 5 10 $$$$