57077906 -OEChem-04192405083D 75 76 0 1 0 0 0 0 0999 V2000 4.9892 -0.5748 0.4267 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 -0.2071 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -0.5330 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -5.2266 -1.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -1.7109 0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -0.4144 -1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 0.7082 1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 1.9658 -0.4258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -1.0327 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -3.1365 -1.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 4.0049 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 5.3373 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 2.8389 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 5.2951 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 2.8010 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 4.0539 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 4.1298 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 3.0020 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 2.9869 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.6632 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 0.3202 1.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9670 2.4058 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 0.4552 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -2.8558 0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6292 -1.3500 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 0.0426 3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -3.3168 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -2.6338 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -3.1974 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -1.4394 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -4.3035 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -1.3725 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -2.5669 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -0.8088 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -4.3296 -3.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 3.8526 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 5.5746 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 6.1507 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 1.8811 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 2.9268 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 5.2046 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 6.2380 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 1.9973 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 2.5653 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 3.9181 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 5.0406 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 4.0891 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 4.2947 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 3.2022 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 2.0110 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 3.9629 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 2.8584 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 0.9424 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 3.2101 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 1.5835 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 2.7685 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 1.4895 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -0.1632 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 -1.7865 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -3.3821 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 0.2153 4.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -1.0191 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 0.6268 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -4.4035 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -3.1268 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -2.4463 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -4.1287 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -0.9910 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -3.0126 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 0.1210 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -4.0873 -3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -5.3272 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -3.6012 -3.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 -1.4654 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 0.0508 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 32 1 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 31 2 0 0 0 0 5 74 1 0 0 0 0 6 75 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 34 2 0 0 0 0 30 68 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 57077906 > 1.4 > 2 7 70 10 90 84 86 83 99 5 88 98 47 63 44 34 12 87 82 26 69 40 16 46 91 64 92 72 17 54 56 38 71 45 55 32 19 25 78 96 66 6 58 24 13 93 11 81 53 50 28 75 9 41 60 79 74 77 100 15 51 94 48 33 21 62 76 89 3 30 59 80 31 85 43 73 8 29 49 20 18 22 23 95 65 67 39 52 57 68 42 61 37 1 36 4 97 14 35 27 > 33 1 1.38 10 -0.73 19 0.3 2 -0.57 20 0.57 21 0.36 22 0.3 24 0.36 25 0.57 27 0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 -0.14 33 -0.15 34 -0.15 35 0.06 4 -0.57 5 -0.77 59 0.37 6 -0.77 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.7 70 0.15 74 0.5 75 0.5 8 -0.66 9 -0.73 > 16.2 > 12 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 4 1 5 6 7 anion 6 11 12 13 14 15 17 rings 6 28 29 30 32 33 34 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0366F09200000002 > 28.7286 > 60.939 > 10006869 2 17900242123056288178 11285246 1 15677159873524390983 12788726 201 17393603580289521393 1361 2 18266160765665025597 14040222 75 18192438463503744276 14363568 33 18190488058435152145 15320467 1 18191583039130919184 15961568 22 18192990409618700445 16067690 210 17607524627145933704 17627616 140 18045785843014398460 20764821 26 18190737729658979644 21033648 144 18198347256018807035 22113638 7 18409440380237206276 25265897 201 17840906076046449798 > 673.97 9.58 8.74 2.34 4.62 4.57 0.47 2.44 1.8 2.1 -6.47 -2.16 -2.38 -1.7 > 1347.576 > 397.8 > 2 5 10 $$$$