70691675 -OEChem-05062403463D 55 57 0 1 0 0 0 0 0999 V2000 4.9737 -2.9456 0.2904 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 0.5469 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 3.4267 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 3.1963 -0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -1.5215 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 -2.8542 0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -3.2925 1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 0.8220 -0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -0.7681 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.2532 0.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 2.6240 -0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 1.9289 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 -4.0721 -1.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 2.1356 0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8647 1.4920 -0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9995 2.1426 0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1213 0.8196 -0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5035 -0.3428 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 1.3776 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -0.4670 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 0.3757 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 0.0038 0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0377 -1.3224 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 0.6874 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 -2.2526 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 0.8232 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -3.5771 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1567 -1.5402 -1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 2.8070 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 1.5100 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 2.2159 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 2.2665 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.8763 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -0.4963 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -0.1563 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 3.8023 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 3.1384 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -1.1377 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 0.5868 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1132 -1.1082 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -1.8725 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 -2.4931 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 -1.1458 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6389 1.0102 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 1.7956 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 0.3009 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6092 -3.4141 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -4.2278 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 -4.1098 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1915 -1.1826 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -0.6877 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 -2.2199 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 3.7909 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 -4.2769 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6831 -3.9749 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 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 14 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 43 1 0 0 0 0 11 19 2 0 0 0 0 11 29 1 0 0 0 0 12 24 1 0 0 0 0 12 29 2 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70691675 > 1 > 1 202 169 54 130 113 72 152 145 185 158 111 162 148 128 102 115 129 35 136 120 172 144 187 39 14 181 23 188 80 106 58 147 15 143 32 164 207 99 190 10 101 98 167 42 26 78 197 3 118 82 119 27 175 25 62 123 103 104 41 184 132 89 193 116 74 155 205 194 84 49 68 88 133 159 131 63 107 97 191 20 154 56 36 52 176 196 12 171 70 203 37 71 178 66 30 22 77 200 121 33 45 11 6 8 28 173 65 198 50 105 91 53 195 135 38 40 90 19 134 199 114 67 48 126 18 110 43 189 61 81 69 112 55 141 83 29 122 179 142 4 153 87 138 16 139 124 192 24 92 93 76 149 177 31 161 146 5 94 206 44 127 163 166 46 183 7 85 208 182 201 186 95 180 75 204 21 86 47 117 151 34 17 57 59 157 100 13 2 160 9 168 96 108 73 140 60 51 125 109 156 165 150 174 79 170 137 64 > 31 1 1.62 10 -0.87 11 -0.57 12 -0.62 13 -0.98 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.37 24 0.41 29 0.47 3 -0.68 36 0.4 37 0.4 38 0.15 4 -0.68 43 0.4 5 -0.46 53 0.15 54 0.42 55 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 9 > 17 1 10 cation 1 10 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 11 12 29 cation 3 25 27 28 hydrophobe 3 8 11 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 8 9 19 20 21 rings 6 11 12 19 21 24 29 rings > 29 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 0436AB5B00000001 > 58.1373 > 86.906 > 10571361 74 18199462337277727095 10693767 8 18267009726176009583 11963148 33 18194114342252082903 12107183 9 18126296246407973625 12403259 226 18409164377075626628 12422481 6 17632298943449753775 12623949 98 18341624727855279726 13533116 47 18409731781014810490 13782708 43 18333733494089548671 13862211 1 18263078976290225625 13911852 28 18410855430089771017 14211702 104 18410580625736198731 14347332 77 18336827502862317261 14866123 147 17260188796937165776 15250474 111 18272646904547122287 17492 89 18409728431077515028 17857418 61 18411699889743975999 18393751 57 17622702629174814840 20028762 73 18343584079119852279 23522609 53 18122662476063118669 23559900 14 18261668156326338960 23569914 152 17541624285686958471 23569943 247 18334860464119339723 34797466 226 15936702565705097773 397830 11 11887667442500741751 4073 2 18192158307092217739 50009960 94 18042664157984337938 5104073 3 17988929989620679073 531348 171 18409164386572000141 7495541 125 16414923083965004985 7970288 3 18338232799472998399 > 535.55 17.23 4.74 1.16 10.97 2.83 0.03 16.69 0.25 -5.21 -0.35 1.09 0.16 -1.7 > 1106.262 > 310.1 > 2 5 10 $$$$