71161581 -OEChem-05132405453D 55 58 0 1 0 0 0 0 0999 V2000 0.7593 -3.6596 -2.8390 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -2.3978 -2.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -0.3414 -2.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 1.8184 -2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 1.9537 -1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 -0.4077 2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 2.5808 -0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 2.9484 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 2.4594 1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -2.1985 1.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 1.6546 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -1.2499 -0.5498 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0144 -1.9942 -1.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4797 0.0462 -1.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3065 -1.1494 -0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3072 -0.9658 0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0574 0.3407 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 0.8316 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -1.5540 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 0.9766 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -0.2130 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 0.8544 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 1.2287 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -0.6096 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 0.7573 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -3.0047 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -1.8841 3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -1.0843 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 1.7386 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 1.6131 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -0.2171 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 1.1283 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -1.8881 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -2.8985 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -1.3301 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -0.3289 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -2.5717 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -1.5732 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 0.4471 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -2.5236 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -3.4627 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -3.8644 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -0.9670 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -1.8703 3.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -2.6886 3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -2.1332 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 2.0843 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -4.6833 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -3.8517 -4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 2.7527 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 -0.5906 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 1.7901 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3571 1.0368 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 2.2151 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 3.3552 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 47 1 0 0 0 0 6 21 2 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 30 1 0 0 0 0 8 55 1 0 0 0 0 9 29 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 2 0 0 0 0 28 46 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 71161581 > 0.8 > 4 5 1 2 3 > 42 1 -0.09 10 -0.81 11 -0.8 13 0.28 14 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.14 2 -0.38 20 -0.06 21 0.49 22 0.03 23 0.05 24 -0.14 25 0.03 26 0.27 27 0.27 28 -0.15 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.15 47 0.45 48 0.1 49 0.1 5 -0.53 50 0.45 51 0.15 52 0.15 53 0.37 54 0.37 55 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 3.6 > 14 1 10 cation 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 14 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 24 25 28 30 31 32 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 420 > 043DD6ED00000004 > 117.0429 > 71.178 > 10498660 4 14189567525000911424 11370993 144 18260546719354221400 11552529 35 18190741036604170514 11578080 2 17558023651933765747 11582403 64 17754984572479593583 11640471 11 16988565649931216879 12633257 1 17967819348765562656 12714826 92 15141224568973998630 12892183 10 18118128202179116936 13004483 165 17624126505248417559 13140716 1 18260543463784906216 13224815 77 17968933214801652804 133893 2 16699519388870411415 13583140 156 18187917448026398864 14856354 85 17604436327196927858 15064986 96 18130234761689157542 15238133 3 18263093145150341540 17492 54 15410604836269458785 17974551 9 17969234506124757392 17980427 23 18337113457790715245 1813 80 13984670243362420538 20600515 1 17822584827819437013 21033648 29 17774713238734666672 21403212 168 18116141195710718209 21475661 188 18050854321146354145 21857420 4 12950897088792790168 22393880 68 11167679663480195864 23419403 2 17691974756310003286 23559900 14 18044685038385046127 3459 110 18041276681583156440 3493558 16 16336671601039576648 35225 105 17272862153878454870 392239 28 17894628106588988057 394222 165 17130710457583917759 469060 322 16830915812925403608 474 4 17988359265317346661 484985 159 17096901729175996210 5104073 3 18116415112061946672 5265222 85 17023761005096125946 56638632 33 15003860072770024443 57527358 35 17343509904111845233 7970288 3 12973894705696121112 9981440 41 18060422400058408491 > 605.48 9 3.38 2.73 6.54 1.58 -0.26 -6.79 -4.93 -0.44 1.16 -1.83 1.68 0.56 > 1329.516 > 330 > 2 5 10 $$$$