56847420 -OEChem-04192409583D 58 58 0 1 0 0 0 0 0999 V2000 -2.6658 -0.3881 -2.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -3.4476 1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 2.7944 -1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 3.2767 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -1.6270 -2.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4341 -0.6929 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5912 -1.6858 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.9567 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -1.7373 -4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 0.2106 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 0.4510 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -0.4168 2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -0.0051 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -0.7473 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.3621 1.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3511 -1.7737 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -2.1180 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -2.8677 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 -1.3417 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 1.1061 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -0.1172 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 2.6184 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 2.2561 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 2.9300 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 3.4633 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 3.1785 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -2.5438 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -0.1268 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -2.5738 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.8194 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -1.2352 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -1.8459 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -0.8423 -4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -1.8038 -4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -2.6071 -4.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 0.9028 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 1.3349 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -1.4718 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -0.3392 3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.0144 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -0.2700 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 -1.6271 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -0.9579 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -2.5390 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -2.5858 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -3.8815 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -2.1176 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 0.8980 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 1.4063 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 0.0021 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 1.5556 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 2.8233 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 2.5723 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 3.7674 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 3.2742 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 4.5345 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -4.0999 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 2.6037 -1.5017 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 2 15 1 0 0 0 0 2 57 1 0 0 0 0 3 26 1 0 0 0 0 3 58 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 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 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 56847420 > 1.6 > 3 16 141 137 71 125 136 80 69 138 106 63 131 12 23 66 118 101 53 149 148 114 152 47 37 50 22 112 34 58 95 30 43 49 146 147 92 78 42 135 144 40 46 89 107 13 91 123 15 153 124 139 111 76 97 103 150 51 62 73 151 31 77 18 84 130 140 28 115 121 33 142 74 5 133 64 1 41 82 81 27 110 52 70 108 10 4 102 88 90 98 132 60 45 119 72 68 25 75 86 99 67 32 104 87 145 24 79 96 109 116 54 59 38 8 39 57 17 113 127 6 36 7 21 120 93 128 83 129 20 143 117 85 14 26 55 126 2 9 29 100 56 19 105 65 61 35 44 134 11 94 48 122 > 39 1 -0.3 10 -0.29 11 -0.29 12 0.28 13 -0.29 14 -0.15 15 0.42 16 0.14 17 -0.15 18 -0.29 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 0.14 23 -0.29 24 -0.29 25 0.06 26 0.66 27 0.1 28 0.1 3 -0.65 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.05 50 0.15 53 0.15 54 0.15 57 0.4 58 0.5 6 -0.05 7 0.09 8 0.23 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 26 anion > 26 > 0 > 3 > 5 > 0 > 0 > 1 > 1 > 03636C3C00000003 > 27.2657 > 35.58 > 10708813 3 17916312820930578060 12467345 10 17916594283370071899 12539773 59 17845393161476866681 13617811 41 16629979715921541977 14279260 333 18118969084405788718 15664445 248 15256602070806424943 19930381 70 18261396697318533331 20764821 26 18044939215039849980 21591340 35 15510196288509878278 23419403 2 17603579686572912234 25265897 201 17127655094915757788 35225 105 17107090619656292823 3524813 1 17313110760502495458 574716 61 18130510832931754746 > 511.59 7.02 4.61 3.22 1.8 2.42 -2.14 0.81 0.63 2.99 0.11 -2.61 -2.46 -1.25 > 993.048 > 307.4 > 2 5 10 $$$$