10791583 -OEChem-04242410463D 68 72 0 0 0 0 0 0 0999 V2000 3.6579 0.7200 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 -1.9966 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -3.6770 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 1.5659 -1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -1.7804 1.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 0.7384 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -0.5493 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 0.7968 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -0.5146 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 1.2423 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -1.7479 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 1.6582 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 1.4875 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 2.9458 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 1.5581 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -1.6272 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 2.8195 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -2.0275 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 3.5839 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 1.0397 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 2.1462 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 1.9456 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 2.5335 2.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -0.4603 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 2.4334 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -2.4864 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 1.1455 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.0942 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 -1.2081 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 0.3013 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 -2.4756 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5928 -2.5896 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 -0.8754 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 0.6930 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 -3.2232 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -1.6604 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9729 -0.0920 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 -1.2687 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 0.4439 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 2.0860 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -1.6600 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -2.6273 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 3.4813 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 3.3731 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -1.2086 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -2.9431 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -2.1510 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 4.6535 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 1.5048 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 1.3675 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.2493 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 1.8844 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 2.9142 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5156 2.7373 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 2.1959 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 1.0499 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 -0.5495 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -0.7276 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -2.2391 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -0.7835 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -2.9690 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5426 -3.1720 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -1.1907 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 1.6063 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 -4.2988 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 -2.5761 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8805 0.2125 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -1.8797 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 26 1 0 0 0 0 5 59 1 0 0 0 0 5 60 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 37 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 10791583 > 1 > 1 33 231 183 163 218 248 191 214 230 138 234 88 213 96 237 110 181 157 128 215 148 142 54 195 72 187 207 238 51 41 129 164 221 199 120 226 211 47 206 4 75 192 58 89 168 170 233 64 225 101 216 114 95 210 134 133 166 52 220 144 135 235 53 229 156 121 116 131 109 198 188 108 117 56 173 219 125 239 57 23 9 158 71 10 160 186 243 29 249 202 119 30 227 106 50 177 176 105 241 102 149 84 31 161 98 11 155 93 77 171 197 147 236 48 137 78 204 83 189 32 140 152 68 165 146 180 112 90 86 179 115 201 123 74 203 159 162 100 217 182 246 24 244 175 111 200 124 26 132 107 97 104 21 85 6 36 143 92 145 59 136 228 153 91 174 34 35 66 232 178 169 49 172 242 126 113 80 46 37 209 130 67 139 185 245 193 184 240 190 44 40 196 79 45 194 82 223 118 141 70 208 39 122 15 87 55 69 247 127 99 222 167 16 8 154 81 73 150 61 151 103 25 205 224 18 43 42 13 60 94 38 76 14 62 12 22 63 65 7 3 27 19 212 28 5 20 2 17 > 56 1 -0.36 10 0.32 11 0.18 12 -0.14 13 0.12 14 -0.18 15 -0.14 16 0.66 17 -0.15 19 -0.15 2 -0.57 20 0.29 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.63 27 0.42 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 0.33 43 0.15 44 0.15 48 0.15 5 -0.8 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.37 6 -0.33 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.18 8 -0.2 9 -0.09 > 10 > 11 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 9 rings 6 12 15 21 22 23 25 rings 6 24 28 29 31 32 35 rings 6 30 33 34 36 37 38 rings 6 4 8 13 14 17 19 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00A4AA9F00000001 > 102.89 > 55.926 > 11007060 377 18040718112459810752 12166972 35 18338513148493102552 13140716 1 18335988670238788892 14068700 675 18271521021819550989 14395042 24 18271823319884838585 14840074 17 18260832549649627808 14856354 85 17560510807149046647 15297060 5 17846500297162339907 15420108 30 18125447410404029177 16112460 7 18412547647991307552 17349148 13 18336835311535270461 20028762 73 18411699911319104750 21814621 53 16558205786808608012 23522609 53 18191896516220741516 23569943 247 18044363938868504370 24771293 8 18412548700284181892 3383291 50 18336542823888334258 392239 28 18261676952714253824 9896288 288 17917437462670446137 > 754.45 18.55 4.1 1.87 20.43 0.12 -0.82 8.82 -3.33 -3.22 -0.26 -1.7 -0.91 -3.89 > 1660.918 > 404.8 > 2 5 10 $$$$