60158812 -OEChem-03292404273D 54 56 0 1 0 0 0 0 0999 V2000 -4.2153 0.1549 -0.6514 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 0.5692 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -0.5222 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -1.1355 2.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -2.0344 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 -0.7688 -0.5135 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4551 1.9689 -0.2481 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8562 1.9535 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 2.7324 1.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 2.2987 0.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -0.4194 0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6254 1.0427 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 2.5307 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 1.5828 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 3.0697 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.4174 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 -1.2959 1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 2.6513 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.8956 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 2.1557 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 1.4352 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -3.6369 -1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -1.9203 3.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -0.0118 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -0.3539 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.0077 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.6921 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -2.3458 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -2.6879 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.7276 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 1.3363 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 1.1118 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 3.3912 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 2.9216 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 1.2418 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4916 2.1215 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 3.4888 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 3.8963 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -1.2149 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -1.0076 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -3.3930 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 1.9386 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 2.0601 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 1.5746 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -4.7090 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 -3.1916 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 -1.7007 4.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -2.9862 3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -1.6550 4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 0.4116 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 -0.7552 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -1.9585 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -3.1215 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 -3.7298 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 60158812 > 1.2 > 1 169 124 73 90 52 25 127 35 84 17 138 113 166 188 193 142 93 16 109 32 106 173 13 157 130 34 183 150 146 77 184 149 14 156 187 36 78 31 191 178 192 88 51 115 54 162 114 122 10 136 49 60 125 80 44 85 190 46 181 76 69 97 139 64 95 165 40 153 45 180 164 101 140 182 70 86 133 57 108 116 167 120 134 151 99 145 131 155 50 160 83 9 48 22 23 129 55 135 12 117 147 158 143 79 74 15 8 29 3 71 53 163 2 172 87 126 179 21 38 104 19 176 43 118 96 7 42 94 58 161 18 59 66 189 123 175 5 28 65 177 100 185 56 102 152 154 20 11 103 112 168 121 128 186 47 6 26 24 27 61 98 82 132 119 111 39 30 72 148 110 67 144 4 33 75 91 81 141 68 171 92 37 107 170 62 174 159 63 137 89 41 105 > 38 1 1.33 10 -0.42 11 0.42 12 0.27 13 0.27 14 0.11 15 0.45 16 0.49 17 0.66 18 0.05 19 -0.29 2 -0.65 20 -0.3 21 0.4 22 -0.3 23 0.28 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 4 -0.43 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.85 7 -0.81 8 0.31 9 -0.23 > 9.2 > 8 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 cation 5 8 9 10 18 20 rings 6 24 25 26 27 28 29 rings 7 1 6 7 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35C00000001 > 60.3656 > 40.615 > 10764073 3 17973481795690151849 107951 10 17894915088257045261 10928967 22 18269854149681877102 12156800 1 16830022597387815740 12422481 6 18054538857740935881 12553582 1 18200328709505461326 12596599 1 17703243917703801990 12633257 1 17988652907983983956 14279260 333 17898011223345626778 19315092 285 16915079957708090956 19930381 70 18126850391446206007 20681651 13 17558840717230911032 20775530 9 17699002117328106494 21315759 227 17822864215996027114 21781051 124 17168154446912106185 23559900 14 18189055451083224428 23572383 38 18335134285505597282 3383291 50 18340483361776881191 3729539 64 17532083904374787451 404807 14 16910894898826254103 463206 1 18341610468780017310 5309563 4 17473547331246786710 9709674 26 18334855073317950344 > 552.27 10.77 4.28 2.36 8.36 0.01 2.1 -3.64 -2.67 0.6 -0.6 -1.52 -2.04 0.58 > 1136.899 > 317.2 > 2 5 10 $$$$