51382055 -OEChem-03192403273D 31 30 0 1 0 0 0 0 0999 V2000 -1.4679 1.4200 1.3474 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7341 1.8092 -0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -0.3678 -0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4083 -0.5812 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 0.3000 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -1.3087 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -0.0089 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -0.6818 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.0986 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -1.1759 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -1.4541 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 0.9504 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -0.4164 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -1.6370 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 0.1691 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 1.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 -2.3513 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -1.1412 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 0.1568 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -1.7057 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -0.0031 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -0.5791 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.1590 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -1.4556 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -1.8460 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -1.7115 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -2.1616 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -1.6088 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 0.8232 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 0.7779 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 1.9915 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M CHG 1 1 -1 M END > 51382055 > 0.6 > 1 16 24 26 23 6 9 20 11 17 3 27 12 18 15 7 14 8 4 2 25 13 22 19 5 21 10 > 4 1 -0.9 2 -0.9 3 -0.11 9 0.91 > 5 > 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe > 12 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0310072700000001 > 25.6708 > 35.619 > 12423570 1 15545436602785018885 12932764 1 17632006529338564714 13024252 1 18187359939543217079 13296908 3 18201722821572390558 14144814 61 18334856113189970922 14325111 11 18335701620356915890 14993402 34 17631728400167868615 15310529 11 18342738529007969470 15775835 57 18336833004784346000 19837323 101 17202769172433866241 20279233 1 13984659265831979688 20653085 51 18190737540252858188 21524375 3 17698442126813010017 23402539 116 18337663226004468142 25610 137 18261677089810432674 3248919 1 18335406959957310994 3250762 1 17413055113832554295 369184 2 18334574629164376690 45790113 50 18410015437856279414 5084963 1 18408324380208511568 74978 22 18189046496033454250 8030462 33 18343012303303347870 > 235.22 5.97 1.65 1.08 4.54 0.31 -0.27 -0.93 0.36 -0.48 0.07 -0.52 0.07 -0.08 > 440.569 > 147.8 > 2 5 10 $$$$