51687197 -OEChem-04242423563D 59 61 0 1 0 0 0 0 0999 V2000 -3.0742 2.6123 -1.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 3.6483 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -2.1505 -1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -0.2537 0.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 0.1586 -0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -3.0613 0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -2.0323 2.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -3.9705 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -3.3356 2.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.8910 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -1.3867 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.6353 0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3605 1.2912 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -0.9872 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 0.5141 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.8841 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 0.5406 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 1.0480 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 1.0333 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 1.3499 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -3.3932 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 2.1011 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 2.0865 1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 2.6204 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -3.4177 -1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 2.6025 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 2.0244 -2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 4.1210 2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 -2.1353 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 1.7753 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 0.6642 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -1.7616 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -2.2208 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -0.8621 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 2.1229 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 1.6643 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.7590 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -1.8488 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 -0.3592 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 1.0532 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 0.6089 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.6422 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 0.8818 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -4.3836 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -2.6995 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 2.4412 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -3.6504 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -4.1899 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 3.1157 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 3.1351 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 2.1689 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 0.9722 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 2.5527 -3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 3.3478 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 4.5426 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 4.9371 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -1.1444 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 -2.8778 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -2.3256 -3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 26 2 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 51687197 > 1 > 1 34 30 28 25 27 22 29 23 32 26 6 17 21 24 19 20 33 31 18 14 15 4 9 11 16 12 5 8 2 10 13 7 3 > 34 1 -0.36 10 0.27 11 0.27 12 0.59 13 0.27 14 0.27 15 -0.14 16 0.01 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 -0.29 21 0.26 22 0.08 23 -0.15 24 0.08 25 0.28 26 -0.3 27 0.28 28 0.28 29 0.28 3 -0.56 4 -0.81 41 0.15 42 0.15 43 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 6 0.31 7 -0.34 8 -0.42 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 16 cation 5 6 7 8 9 16 rings 6 15 18 19 22 23 24 rings 6 4 5 10 11 13 14 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0314AF1D00000001 > 81.243 > 50.754 > 11101153 10 17612889492930112420 11115154 58 17982157127101645543 12160290 23 18264190556132408697 12788726 201 18340757251836013850 13140716 1 17904217162438132322 14068700 675 18053092106718564548 14856354 85 15192232095051075386 15463212 79 18262225651787059560 21120745 212 17685248309481203836 22907989 373 18191317176401865358 23419403 2 16270210869190805139 23558518 356 18408329873588403218 27425 322 17916032252208297852 283562 15 18409447011988614147 3380486 145 17622442066292783498 376196 1 17025979745813259100 38695281 34 17839462185223987155 394222 165 17978231552139763547 474 4 18051979125625195664 484985 159 13686308988505202028 5104073 3 18187364381494606184 59755656 520 18342462491301860044 633830 44 18054514603818209996 81228 2 18192422180955248259 > 549.31 10.03 5.59 2.31 22.93 1.35 0.43 -9.37 4.17 -7.36 -1.1 -3.06 0.03 -2.66 > 1135.966 > 315.7 > 2 5 10 $$$$