70592374 -OEChem-05042419413D 52 53 0 1 0 0 0 0 0999 V2000 5.0326 1.7037 -0.8890 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -2.3027 -0.0331 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 2.1437 1.4363 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 -0.5629 -2.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 1.8660 0.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -0.2786 -0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 0.4786 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5285 -0.3689 -0.7118 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3727 -0.0813 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -1.8365 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8087 -1.5446 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 -2.4066 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 2.6656 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 2.3689 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.3856 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 -0.0525 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -0.2991 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -0.1386 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 0.1620 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 -0.6798 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 0.2423 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -0.5996 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 0.4552 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.4532 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.9043 1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 0.4035 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 -0.0534 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 0.0130 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 0.4524 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -2.4561 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 -1.9142 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 -1.6131 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 -1.9372 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 -2.4805 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -3.4252 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -0.1132 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 3.7345 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 2.4841 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 2.5105 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 3.4564 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 2.1671 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 1.9839 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 0.4643 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -1.0749 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 0.5168 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 -0.1950 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -1.8899 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.4086 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 0.9966 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 0.5760 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.5953 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -0.9067 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 70592374 > 1 > 1 16 42 65 23 20 56 6 51 26 15 41 7 60 33 64 43 50 30 66 61 53 54 19 31 18 5 38 27 63 48 13 34 55 36 12 24 40 49 29 14 47 4 57 9 44 21 22 45 17 8 52 3 25 58 11 35 28 37 39 2 46 10 32 62 59 > 26 1 -0.34 13 0.27 14 0.27 15 0.54 16 0.14 17 0.09 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.34 25 0.34 3 -0.34 36 0.37 4 -0.57 43 0.15 44 0.15 5 -0.81 51 0.15 52 0.15 6 -0.73 7 0.27 8 0.3 > 9.2 > 5 1 4 acceptor 1 5 cation 1 6 donor 6 17 18 19 20 21 22 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0435277600000001 > 66.8111 > 25.372 > 11135609 201 18048031072140200032 11370993 144 18337389327597870347 11405975 8 18338794516163702546 11545043 162 18410572868544577842 11552529 35 18190459557190580563 11796584 16 11025782206999596552 12107183 9 17901661575123926082 12553582 1 15647055940892826595 12596602 18 17968099749953048081 12633257 1 17894639128039643365 12892183 10 18410570716707972670 13544653 18 14490190509678584463 13583140 156 18272644645383365515 13675066 3 18411416198331830894 13941219 33 13479131234331346837 14251758 9 18130225935203849382 14341114 176 18187652388055841421 14341114 328 18187087256064173301 14849402 71 17824555286471181644 15183329 4 15841279194436351532 15788980 27 18413388722070813019 1601671 61 15769780195239130746 17349148 13 16225767419241627282 17780758 139 17894631457217132635 17844677 252 18343863346424681192 18222031 100 16226044500746615950 19377110 9 17749965473481385021 21033648 144 16056018277442961456 21033648 29 17418084412840039809 21315759 148 18260838106794113530 22393880 68 10447930555232944037 23402655 69 13182748021886817055 23559900 14 17773600421119502366 2838139 119 17845079676584204185 312425 54 18114178605698004202 314194 84 15140959565070072864 3633792 109 17895741912981105767 3737641 26 16879065235518924898 5104073 3 18334288756399637890 5924683 9 18335138722249498939 633830 44 15123246407103320741 90127 26 18059855086328361378 9981440 41 17988081063955229887 > 476.84 14.21 2.33 1.85 5.07 0.47 -0.17 1.29 5.13 -2.59 0.57 -0.29 0.2 0.1 > 987.934 > 272.6 > 2 5 10 $$$$