70237345 -OEChem-05092408123D 76 81 0 1 0 0 0 0 0999 V2000 -3.5391 0.5110 4.5503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 0.9593 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -1.9901 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 1.5563 1.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 1.1552 -1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 3.2702 -1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 -1.5969 -0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -1.1892 0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 -2.0913 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 1.5441 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -3.5073 -0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7022 -3.6436 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -4.2025 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.4428 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 -3.7076 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 -2.2228 2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -1.4813 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -0.0509 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -2.8525 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 -3.0910 -2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -5.1247 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -0.1615 -0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3950 0.7529 -0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2250 0.1768 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 -1.6117 3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 0.5369 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 2.0891 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -0.2357 3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 0.5480 -0.8805 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9264 1.1215 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 1.1540 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 2.4887 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 1.4774 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 1.9149 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 2.1872 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 3.2657 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 -0.8202 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 3.3949 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 4.4996 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 4.5713 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 1.8486 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -4.0316 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -4.0573 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -5.2857 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 -3.9218 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -4.2146 2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 -3.2684 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -1.7996 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -2.8628 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -3.5925 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.0024 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -3.3940 -3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -5.7375 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -5.5393 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -5.2577 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -0.3094 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.1687 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 0.6253 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.7278 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -2.2168 4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 1.6067 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 0.4312 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0434 2.0166 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 0.3987 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.7439 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 3.4108 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3938 2.3696 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0105 0.9915 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 1.0569 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 2.6636 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 3.2498 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 5.4046 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 5.5207 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 1.6765 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0995 1.4334 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 -2.4946 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 31 2 0 0 0 0 5 35 1 0 0 0 0 5 41 1 0 0 0 0 6 38 1 0 0 0 0 6 41 1 0 0 0 0 7 37 1 0 0 0 0 7 76 1 0 0 0 0 8 37 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 26 2 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 37 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 71 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > 70237345 > 1 > 1 159 65 97 27 127 234 250 28 137 222 242 258 59 90 193 139 110 71 210 186 75 238 37 217 170 132 184 164 235 232 133 256 2 255 197 23 126 172 224 248 187 185 143 129 213 146 257 199 244 77 253 208 215 79 121 95 125 25 51 105 89 148 136 229 40 173 176 188 117 113 198 236 48 245 179 241 171 233 177 74 94 120 26 15 220 34 206 41 219 205 154 9 50 61 160 10 98 135 230 72 56 218 24 49 114 142 17 60 88 247 163 169 252 67 237 151 18 225 254 14 57 138 46 58 251 196 66 111 228 243 39 96 152 16 35 166 70 81 204 38 239 189 141 44 103 156 102 21 83 8 145 211 11 104 33 106 153 85 203 53 214 174 194 128 109 149 150 223 183 99 6 87 12 178 161 221 202 131 231 91 112 47 181 43 76 207 116 155 147 68 84 108 134 30 191 201 45 73 118 42 13 182 100 246 86 20 82 32 122 93 168 107 216 175 55 92 7 165 119 29 240 140 78 157 209 190 101 3 69 192 144 123 158 130 62 180 52 22 115 54 167 227 249 162 212 64 124 36 195 31 63 80 200 226 19 5 4 > 40 1 -0.18 10 -0.66 11 0.3 14 0.12 15 0.14 16 -0.14 17 0.57 18 -0.14 2 -0.56 22 0.34 23 0.57 24 0.06 25 -0.15 26 -0.15 27 -0.14 28 0.18 29 0.06 3 -0.57 30 0.3 31 0.57 32 0.3 35 0.08 36 -0.15 37 0.66 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.56 5 -0.36 6 -0.36 60 0.15 61 0.15 7 -0.65 71 0.15 72 0.15 73 0.15 76 0.5 8 -0.57 9 -0.48 > 9 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 37 anion 4 12 19 20 21 hydrophobe 5 5 6 35 38 41 rings 6 10 29 30 32 33 34 rings 6 14 16 18 25 26 28 rings 6 27 35 36 38 39 40 rings 6 9 11 13 14 15 16 rings 7 2 9 14 17 18 22 23 rings > 41 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042FBCA100000001 > 148.2535 > 76.391 > 10319688 77 17978510072173731471 10483366 6 18269820052194938511 11763715 3 17903652009462011014 11991303 11 18187640288943019942 12128747 34 17604719837244326018 12156800 1 17694453335282864491 12608794 3 18193014805623837793 12633046 712 17560526222087339096 12788726 201 18190438632135813947 13150687 139 18338224960687529461 14068700 675 15287071564977828937 14068700 686 17766261447740611904 14674994 50 18057885938681749621 15361156 5 18191036780079111182 15775530 1 17904513734188191959 16114785 44 18259981599888830219 16993438 75 18411135857121095164 17980427 26 17199138542405560739 21033648 144 18130787910595527916 3380486 145 18266750271100181147 3383291 50 18335414686334971089 376196 1 17899406485713880037 4409770 3 18187652426932476833 5080951 261 18200872984635371210 513202 73 18262807396596814618 59444896 2 17609170720791277675 9981440 41 18335983047915465289 > 794.58 13.09 6.48 3.13 34.19 1.44 -3.06 -8.02 1.17 -9.17 3.46 -5.49 1.44 2.45 > 1732.96 > 429.9 > 2 5 10 $$$$