46903132 -OEChem-04262407003D 80 84 0 1 0 0 0 0 0999 V2000 -1.8902 1.4048 2.4087 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.6743 2.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 2.6590 3.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 1.2324 -1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -4.0688 -1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 1.6315 0.7167 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.5311 0.6451 0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 -2.6959 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 -3.4965 -0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -3.7674 0.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 -1.1139 0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 2.3689 -0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1567 3.2885 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 0.3050 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 1.3760 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 4.4097 -1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 0.8707 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 0.5230 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -0.4165 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 5.3220 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 5.2389 -2.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 0.6492 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -1.7560 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 1.5820 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.1664 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 -2.2475 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 1.6991 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -0.0492 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 0.8837 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 1.0050 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -4.4734 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.1070 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 2.2343 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -4.1956 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 0.0101 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 2.3515 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 1.2395 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -4.0354 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -3.7943 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -3.8247 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1103 -1.0018 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 -2.3940 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 2.9915 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 3.7518 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 2.7130 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -0.6615 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 0.1643 3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 3.9667 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 1.9413 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 0.3875 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 0.4898 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -0.4447 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -0.1869 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3193 -0.4504 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 5.6685 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 4.8217 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 6.2060 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 5.7277 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 6.0165 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 4.6075 -3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 2.2117 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -0.9003 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 -1.8368 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 2.4157 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -0.6845 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -4.4875 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 -5.4600 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 -1.0694 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 3.1342 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 3.3104 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5242 1.3829 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -4.0844 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -3.6200 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -3.6971 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -0.6987 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4640 -0.2887 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5943 -1.9586 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -3.1607 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -2.7627 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 -2.3318 1.5783 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 15 2 0 0 0 0 5 34 1 0 0 0 0 5 40 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 31 1 0 0 0 0 11 35 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 61 1 0 0 0 0 25 28 2 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 35 1 0 0 0 0 32 68 1 0 0 0 0 33 36 2 0 0 0 0 33 69 1 0 0 0 0 34 38 2 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 39 40 2 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > 46903132 > 1.2 > 1 274 262 164 168 137 14 87 224 76 236 247 102 144 41 90 115 85 223 68 185 244 231 46 156 44 65 106 220 246 88 199 267 203 234 229 139 49 83 191 101 278 57 170 248 42 260 189 207 249 30 72 75 255 78 112 94 217 167 211 192 140 215 259 54 281 204 239 104 77 261 119 59 177 270 55 84 286 52 125 218 279 266 251 235 221 127 33 148 9 198 226 145 182 271 25 131 38 105 275 195 161 171 103 230 56 277 22 114 228 128 27 152 237 80 201 124 116 2 273 107 162 184 258 264 111 142 225 86 13 159 74 284 166 62 227 250 245 100 208 219 4 214 40 147 283 20 280 180 222 146 238 194 175 134 209 136 79 205 190 158 202 64 269 82 120 154 122 268 165 3 160 73 95 8 61 71 210 174 108 110 181 254 97 26 123 240 256 130 285 183 98 263 138 12 28 10 179 141 243 69 282 109 23 129 149 96 187 157 232 113 48 135 133 66 143 58 11 287 253 67 39 70 53 206 265 173 43 213 200 155 276 17 60 16 233 29 89 186 126 196 257 93 252 34 197 36 37 153 272 242 169 92 241 31 21 45 15 212 172 99 50 63 5 51 19 81 121 18 118 47 117 176 150 188 24 132 163 151 35 178 32 91 216 193 7 6 > 48 1 1.33 10 -0.42 11 -0.84 12 0.42 14 0.11 15 0.57 17 0.3 18 0.5 19 0.48 2 -0.65 22 -0.14 23 0.05 24 -0.15 25 -0.15 26 -0.3 27 -0.15 28 -0.15 3 -0.65 31 0.44 32 -0.15 33 -0.15 34 -0.04 35 0.1 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.01 41 0.37 42 0.37 5 -0.28 6 -0.85 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.23 9 0.31 > 11 > 11 1 11 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 16 20 21 hydrophobe 5 5 34 38 39 40 rings 5 8 9 10 23 26 rings 6 22 24 25 27 28 29 rings 6 30 32 33 35 36 37 rings 7 1 6 7 12 14 15 17 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAF5C00000001 > 107.2495 > 55.842 > 10974685 15 18338535057321090980 11135926 11 18341613690248283723 12106331 60 18040712597441825722 12522641 33 18192420876303971349 13761468 95 18336254713239522527 13782708 43 18409450280843711888 14340393 34 18194119607807926917 15064981 113 18048288099450633277 15276724 80 18195807607939133078 15297060 5 17988934391978540531 15361156 5 17604158039096780220 15439362 3 17761485894472442797 16628084 112 18335700593955424786 19311894 1 18121493819661833951 21796203 349 17683558347672452939 22019808 20 17900513737093932117 23191077 185 18261103089924647496 469060 322 18265069096800435259 50677037 204 17978221991479602612 5080951 261 18060410322557676532 5085150 59 18131632305366261694 531348 171 18261954042371430976 70634741 139 18197499739101981536 > 814.83 17.54 7.21 1.98 44.98 1.6 -1.09 -0.19 -1.39 -9.62 4.48 -2.75 -1.29 -0.28 > 1726.407 > 458.9 > 2 5 10 $$$$