54755855 -OEChem-05082403503D 55 56 0 0 0 0 0 0 0999 V2000 2.1123 1.5152 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 0.5536 -1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -3.1548 0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0197 0.3516 -0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1088 -0.2492 1.1569 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3650 -1.6195 -0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -0.9037 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -1.0342 0.2994 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1042 -1.8991 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 3.4059 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 2.5899 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 4.5912 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 0.3619 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -0.8439 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 1.8629 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -1.7556 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -0.4705 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 0.4055 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -0.7140 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -2.0059 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -2.0159 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -1.2685 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -0.7566 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 5.4281 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 -2.5536 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -1.9624 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -2.3099 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 2.7398 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 2.4234 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 -0.7116 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 2.7580 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 3.7549 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 3.2146 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 2.2174 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 5.2249 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 4.2328 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 1.8468 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 1.3479 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -0.0024 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -0.1126 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -2.9786 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 4.8316 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 6.2700 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 5.8304 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -3.3668 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 -2.9014 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -2.9393 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 2.3320 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 3.7615 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3423 2.7743 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 1.7864 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 3.4316 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 2.4623 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 -2.8040 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 -1.8926 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 4 30 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 22 1 0 0 0 0 9 30 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 24 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 54755855 > 1 > 1 16 29 18 5 13 36 33 25 31 40 15 37 28 4 32 23 26 34 11 17 8 6 22 21 39 30 7 35 19 24 12 3 38 20 2 10 9 27 14 > 34 1 -0.36 11 0.28 13 0.08 14 0.12 15 0.28 16 0.09 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.54 22 0.13 23 0.09 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.54 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 54 0.37 55 0.37 6 -0.52 7 -0.55 8 0.91 9 -0.8 > 11 > 13 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 9 donor 3 15 28 29 hydrophobe 6 13 14 18 20 23 26 rings 6 16 17 19 22 25 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0343820F00000001 > 103.3058 > 66.055 > 11456790 92 18334864900735205489 11646440 116 18412266134116369530 12107698 1 18272649069500127125 12166972 35 18260552238202801108 12403259 226 18263926707728003527 12516196 113 18341894108768554102 12596602 18 14779837112747116767 12645989 146 18340768233882955822 12788726 201 18125430922356610096 13402501 40 18335137596345146733 14466204 15 18334007264296214466 14931854 50 18194106431111851701 15183329 4 18040432162369985098 15351339 4 18042395855392353074 18681886 176 18271522091430730754 21033648 29 18058994147507823018 21133410 127 17608359465952726261 21133410 62 17830734249951669577 21236236 1 18261392217704612167 21279426 13 18190741930116019798 21792961 116 18334581214230800806 221357 26 18408882949279694159 23559900 14 18042686285412402239 350125 39 18333735736147016295 508706 21 18188196663597175941 5104073 3 17749951038128309258 5171179 24 18269543000522903821 7226269 152 18339075978751350892 > 567.23 14.88 5.38 1.2 7.81 8.79 -0.14 -7.38 -1.88 -0.71 2.81 -1.16 1.05 1.89 > 1188.943 > 320.9 > 2 5 10 $$$$