53315987 -OEChem-05062415283D 65 68 0 1 0 0 0 0 0999 V2000 -2.7126 -5.0879 0.2138 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 -4.4190 0.8915 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 -4.3250 2.2294 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -2.1588 2.2597 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -1.3629 0.8813 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -0.7173 2.9518 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 2.8901 -0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 2.3267 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 2.7272 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 1.2750 -1.7084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 1.9638 -1.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 1.2548 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2561 2.9887 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 2.2967 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.9604 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 3.2697 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.1521 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 4.0767 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.1577 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 2.4988 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8288 -0.6257 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -0.9684 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 1.2457 -3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 0.9142 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 2.3688 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 -1.9153 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -2.2581 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 -2.7315 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -0.1622 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.1178 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 1.3369 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 0.0936 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -4.1115 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -0.4573 -2.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -1.1735 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -1.0110 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8636 3.1280 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -1.7636 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -2.4798 -2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -2.7747 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 1.4920 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 3.8332 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 3.9773 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 3.7426 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 4.3755 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 4.9865 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 2.5549 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 -0.0047 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 -0.6327 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 1.7518 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 1.2526 -3.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.7321 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 3.3333 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 -2.2655 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -2.8870 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.0757 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.5106 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 0.3222 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -0.9730 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3113 2.2105 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9119 3.9316 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 3.4361 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -1.9928 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -3.2684 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -3.7919 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 20 1 0 0 0 0 7 37 1 0 0 0 0 8 20 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 1 0 0 0 0 24 52 1 0 0 0 0 25 31 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 34 38 1 0 0 0 0 34 58 1 0 0 0 0 35 39 2 0 0 0 0 35 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 40 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53315987 > 1.2 > 4 60 45 54 43 36 50 34 13 51 57 3 18 58 37 15 17 53 56 44 30 25 19 12 31 55 29 28 16 59 46 14 47 6 11 48 9 38 24 42 32 7 49 21 33 52 20 22 2 23 39 26 40 10 5 41 1 35 27 8 > 54 1 -0.34 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 0.14 19 -0.14 2 -0.34 20 0.71 21 -0.15 22 -0.15 23 0.51 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 1.16 34 -0.15 35 -0.15 36 1.16 37 0.28 38 -0.15 39 -0.15 4 -0.34 40 -0.15 47 0.4 48 0.15 49 0.15 5 -0.34 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 63 0.15 64 0.15 65 0.15 7 -0.43 8 -0.57 9 -0.52 > 10.4 > 7 1 11 donor 1 8 acceptor 4 9 10 11 15 cation 6 17 21 22 26 27 28 rings 6 19 24 25 30 31 32 rings 6 29 34 35 38 39 40 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D899300000004 > 106.6692 > 35.522 > 10305334 12 17263537938908030466 11578080 2 17631196163114247601 12156800 1 18335997414955402462 12633257 1 18339348657408413592 12786520 15 17759553318366621347 13726171 33 18197802048913005672 14020679 6 16982393945199250872 14040221 299 17979625746355214810 14114206 34 13263493913963610982 15082195 135 10301887893968864963 161222 10 17967813855439055338 20764821 26 18201732720886569260 20775530 9 17896864637809857922 21133410 32 17477544859684477142 22223350 30 18266756687760917243 23559900 14 18199764578035945356 244849 19 17846505781313480118 3886686 26 18335695005928387003 45266715 3 18124582090937985717 4616759 239 17192089462188060854 56638632 33 15957817166029905193 57527452 28 17751638736979386273 57527585 103 18411138039560522325 6679774 75 17897467007732751395 > 752.86 10.36 5.99 3.09 0.79 3.64 1.27 1.75 -5.71 -7.74 -2.25 4.55 1.61 2.57 > 1637.055 > 410.7 > 2 5 10 $$$$