251 -OEChem-04262420133D 77 80 0 0 0 0 0 0 0999 V2000 -1.0384 6.8343 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.4888 -2.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 6.0060 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -0.4632 -3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4164 -0.9059 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 -3.5886 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 0.1123 0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 0.3496 2.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -0.4883 1.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -2.3908 1.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 2.1037 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 1.1397 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.0373 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 0.4974 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 1.6396 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 -0.4674 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 0.4063 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 1.0176 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 3.3860 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.2250 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -0.0630 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 4.5591 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 2.3486 -2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 -0.5342 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -1.3479 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -1.0887 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -0.5100 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -0.9450 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -1.1146 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -1.9067 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7275 -2.0075 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2866 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 5.8485 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -1.3695 -2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 -1.0794 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2965 -1.1878 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 -2.6513 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9006 -2.8204 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -2.5404 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 1.1950 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 -0.9711 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 -3.9304 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5493 -0.0340 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 1.3788 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.6604 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 3.2611 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -0.0649 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 0.8519 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.7225 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 0.6310 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 4.3004 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 4.7431 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 2.3877 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 1.8560 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 3.3746 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 -0.9183 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -2.1897 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -1.5719 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -0.4539 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 -1.2233 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -2.0969 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -0.2751 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 0.2006 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2889 -2.1372 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5384 -2.2527 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5353 -3.0984 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5753 -3.7290 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 1.5608 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 1.6016 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 1.6141 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3097 -1.6277 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 7.6690 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -2.4799 -3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9816 -4.4358 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 -4.5240 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4642 0.0678 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 0.6299 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 72 1 0 0 0 0 2 34 1 0 0 0 0 2 73 1 0 0 0 0 3 33 2 0 0 0 0 4 34 2 0 0 0 0 5 35 2 0 0 0 0 6 39 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 49 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 50 1 0 0 0 0 9 28 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 29 2 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 3 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 27 2 3 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 33 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 3 0 0 0 24 56 1 0 0 0 0 25 34 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 35 1 0 0 0 0 31 38 1 0 0 0 0 32 36 2 0 0 0 0 32 40 1 0 0 0 0 36 39 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > 251 > 1.2 > 1 29 28 40 46 31 43 11 10 48 5 36 41 2 8 21 12 3 19 35 13 4 32 45 14 25 39 20 16 42 7 26 37 18 15 33 47 22 34 44 23 27 9 30 38 17 24 6 > 56 1 -0.65 10 -0.66 11 -0.18 12 -0.2 13 -0.14 14 0.1 15 -0.18 16 -0.14 17 -0.2 18 -0.11 19 0.18 2 -0.65 20 0.1 21 0.14 22 0.06 23 0.18 24 -0.11 25 0.06 26 0.14 27 -0.14 28 0.11 29 0.42 3 -0.57 31 -0.12 32 -0.12 33 0.66 34 0.66 35 0.62 36 0.01 37 -0.15 38 0.14 39 0.77 4 -0.57 40 0.14 41 -0.15 42 -0.3 43 -0.3 44 0.15 49 0.27 5 -0.57 50 0.4 56 0.15 6 -0.57 62 0.15 63 0.37 64 0.15 7 0.03 71 0.15 72 0.5 73 0.5 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.6 9 -0.54 > 11.2 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 42 hydrophobe 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 1 3 33 anion 3 2 4 34 anion 5 10 29 32 36 39 rings 5 7 11 12 15 17 rings 5 8 13 14 16 20 rings 5 9 28 30 31 35 rings > 43 > 0 > 0 > 0 > 3 > 0 > 1 > 70 > 000000FB00000001 > 128.6177 > 106.737 > 11621639 307 8501560770443010883 11828422 8 16029005050644663660 12539747 363 18343589542086229296 131258 43 17240485853203811871 13782708 43 18342165644906248586 14068700 675 17822016410615169269 14444916 359 17418100905968839254 15064981 194 18191027807239595004 15324884 4 17910350088228173841 15439362 3 10519449393528041001 15876981 60 18115030705825021077 20105231 36 17704358767177270182 21223535 225 9078849488860650171 21796203 349 18190485894351247307 21927370 108 18337403690153398033 3418910 222 18334017186325445292 3552219 110 17895210882217474981 397638 26 12751523980920928723 4144715 1 17980200786735753320 497634 4 17531242799733553478 513202 73 18341887438135814694 57527295 17 11530746147272424351 6058803 2 17463113662063001816 6673363 416 18336274488129127372 6700243 42 17986699003340323724 9896288 288 18195524783667444907 > 829.78 22.42 5.98 2.45 19.53 14.14 -0.55 -28.28 4.85 -4.94 -0.53 -2.33 -1.07 0.22 > 1804.16 > 455.9 > 2 5 10 $$$$