54713977 -OEChem-05062417293D 49 50 0 0 0 0 0 0 0999 V2000 4.7483 -2.6805 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8829 -0.8915 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 1.7740 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.5232 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 1.4547 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7968 0.3818 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4891 -0.4150 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0870 -0.4406 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 0.4686 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3559 0.4142 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -0.3451 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6115 -0.4588 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 0.0657 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 0.5348 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.8477 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 0.9765 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 -1.2985 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8762 0.3844 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 -1.7537 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -1.3140 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 1.0247 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 -0.4469 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 2.8896 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 0.9724 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 1.1041 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 -1.0964 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -1.0406 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0679 -1.0573 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1111 -1.1318 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 1.1214 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 1.1293 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3627 1.0578 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3547 1.0727 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.9839 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -0.9905 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6177 -1.0833 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6084 -1.1342 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.5267 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.0372 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -2.0439 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9165 0.9964 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9257 1.0507 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7613 -0.2592 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -2.8279 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 3.1533 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 3.1538 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 3.4739 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 -2.8464 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 -0.1065 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 48 1 0 0 0 0 2 22 1 0 0 0 0 2 49 1 0 0 0 0 3 21 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 54713977 > 0.8 > 1 193 169 77 124 76 200 149 51 162 191 15 237 14 234 185 107 80 89 98 112 158 122 24 48 141 175 68 157 133 10 190 240 57 45 73 205 165 95 94 6 12 187 96 229 108 208 131 102 230 17 53 59 35 239 20 159 38 54 192 66 140 86 188 178 49 125 109 223 8 118 231 177 189 33 206 65 21 74 113 34 18 150 228 167 30 111 36 135 163 110 13 170 25 222 232 164 75 166 153 88 184 92 41 160 202 174 142 85 79 115 55 83 104 181 221 203 138 40 37 32 69 137 132 207 123 47 127 87 56 176 130 147 39 212 173 42 152 114 146 235 84 226 171 60 154 182 101 70 136 91 155 168 199 197 22 31 62 196 19 161 242 93 219 16 100 2 156 214 106 119 218 7 99 52 134 4 143 128 103 117 139 116 3 72 120 194 29 78 213 64 236 61 46 148 186 26 71 183 204 82 97 172 27 220 121 179 126 180 241 90 28 129 63 43 209 217 9 58 224 225 67 201 50 81 44 243 23 211 11 233 238 151 145 144 5 227 215 105 210 198 216 195 > 22 1 -0.53 11 0.37 13 0.1 14 0.12 15 0.03 16 -0.15 17 -0.15 19 -0.15 2 -0.53 20 0.05 21 0.62 22 0.09 23 0.3 3 -0.57 38 0.4 39 0.15 4 -0.87 40 0.15 44 0.15 48 0.45 49 0.45 5 -0.48 > 8 > 10 1 1 donor 1 18 hydrophobe 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 3 6 7 9 hydrophobe 3 8 10 12 hydrophobe 6 13 14 15 16 17 19 rings 6 5 14 15 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 0342DE7900000001 > 51.6816 > 50.785 > 10299344 5 18131068239084619175 10411042 1 18050285870094349746 11315181 36 18272936030215548803 11719270 70 17989487403171825863 12089408 11 17846498124536329607 12236239 1 17989488523851697852 13533116 47 18343300349226808098 13885169 127 18334576812194881101 14170010 4 18334013903993783636 14251764 18 17988927765354964617 14251764 46 18412544305772716227 14933364 13 18408603661322233589 15419008 47 17385434428561184973 15510794 2 18186805795322798955 15840311 113 18410577309678055212 16120349 18 18411416237619740501 20157964 124 18410856568245561418 20771845 140 16486968445503960398 21267235 1 18341052930126595446 21315763 28 18411981335077707401 22224240 67 17894911837236081011 232437 2 18411982473834988407 255183 451 17914063001988763054 335352 9 18410862058363954342 33684 2 18410573980861765099 4073 2 18041565844219478915 4325135 7 18343864420657076605 439807 62 18272370867520975073 5283156 175 17917713487707743171 59520757 100 16226341407957839563 67123 10 18411418424369718487 8209 1 18410575085665327279 > 445.76 28.7 1.94 0.6 86.25 0.34 0 1.57 -0.09 -4.79 0 0.09 0 0 > 914.27 > 257.6 > 2 5 10 $$$$