69292070 -OEChem-04262405493D 70 74 0 1 0 0 0 0 0999 V2000 2.6102 -6.7531 0.9134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -4.2556 -0.5067 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -1.7525 1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 0.9755 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -1.3874 -3.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -1.2996 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 2.2863 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 0.2459 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 -0.6199 0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.9332 -2.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -0.1225 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 0.5608 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1663 0.2176 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 2.0570 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 1.7253 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 3.7151 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5250 3.9031 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 4.3985 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -0.6149 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -0.0767 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.7943 -0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5855 0.1203 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 1.0273 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 1.1518 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -3.0613 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -1.9357 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.1615 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -3.4126 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -3.0375 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -4.6790 1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -5.2474 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 -2.6416 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 0.8234 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.1742 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 2.9260 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 2.6778 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 4.1816 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 3.9332 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 4.6851 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.2080 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 0.0825 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 0.4247 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -0.1669 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 -0.2836 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 2.4502 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 2.5695 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 2.1615 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0635 1.8689 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 4.1796 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 1.1860 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7982 4.9642 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3649 3.3633 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4249 3.5701 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 5.4854 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 4.1957 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 4.1791 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -1.6118 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 1.6742 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 1.9140 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -2.8021 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -3.9832 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 -5.1433 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -3.0993 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 0.3512 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 0.1693 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 2.5451 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 2.1024 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 4.7672 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4389 4.3257 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 5.6628 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 27 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 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 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 69292070 > 1.2 > 1 269 164 5 242 31 226 253 186 259 147 258 254 110 15 195 260 131 67 263 215 24 146 16 200 182 143 121 257 99 141 92 194 238 205 232 108 276 54 217 192 212 271 220 211 125 134 85 204 241 114 154 170 51 174 173 119 127 93 237 165 225 105 101 270 206 83 267 189 150 230 209 11 224 10 68 201 81 152 95 231 277 60 44 213 243 185 58 216 221 177 50 265 100 178 97 191 278 13 252 82 246 21 17 69 190 32 132 37 239 181 138 264 30 207 122 179 129 112 14 76 219 123 158 22 3 156 148 229 233 63 139 2 109 36 8 98 43 255 130 248 35 140 133 64 266 203 48 256 25 57 136 236 90 128 80 193 214 250 245 39 126 116 59 228 71 75 249 155 53 118 166 247 183 46 49 20 196 235 169 176 23 33 104 56 135 103 210 218 120 4 187 77 268 163 55 222 142 78 175 38 273 188 208 18 66 161 159 96 153 106 74 198 79 29 244 272 84 87 160 41 274 162 86 72 73 157 52 275 279 117 137 251 45 107 47 149 89 234 145 61 240 28 34 202 180 65 62 113 12 124 88 167 184 197 70 102 7 40 261 144 115 262 9 91 223 94 19 227 6 27 111 26 171 168 199 42 172 151 > 47 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 0.62 22 -0.24 23 -0.15 24 -0.15 25 -0.14 26 0.11 27 0.81 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.16 32 -0.01 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.43 5 -0.02 50 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.73 9 0.05 > 12.2 > 12 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 5 2 25 28 30 31 rings 5 5 10 26 29 32 rings 5 9 20 22 23 24 rings 6 34 35 36 37 38 39 rings 6 7 11 12 13 14 15 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0421502600000001 > 69.7937 > 60.897 > 10190206 1 18128522946754060125 10369192 42 18261679276207359749 10675989 125 18338802204635249272 11007060 377 18057042621404780873 11578080 2 17897185558241370723 13248334 5 18192712250731938570 13690498 29 17271721990342518271 13782708 43 11600006535398654992 15131766 46 18412536597056240389 15439362 3 18336548192485833651 16114785 44 18266464393476231866 19319366 153 18412823577668970618 20691028 202 18336266859813496276 20771845 35 8790598174405033182 21424621 283 18410013281951800624 23569914 152 17630069074419460348 23569914 2 17025685133011853021 244849 19 17679614175961778235 3504750 166 8933909653983381300 392239 28 14201391728896400924 4058900 60 18409173207659431328 44249763 50 17702376441906387968 5219985 13 18409169943648206100 57724786 102 18194960743509748893 6057620 51 18339353159161438933 6703917 75 18263654028960268886 > 764.92 17.14 8.94 1.98 1.04 7.47 1.15 -38.14 -0.28 9.55 -2.02 -1.04 1.13 -3.9 > 1626.114 > 429.7 > 2 5 10 $$$$