45698664 -OEChem-04252408533D 39 41 0 1 0 0 0 0 0999 V2000 -1.6179 -1.2669 1.6154 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 1.0708 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 1.8008 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 2.5032 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 0.0867 -0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 1.9350 0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 -1.9706 0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 2.0642 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1801 1.3335 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -0.6340 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.0620 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 2.8496 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 1.2952 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -1.9053 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -0.7500 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -2.5949 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -2.0186 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 1.4179 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 0.2916 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -0.9386 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 0.4746 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 -0.5636 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 -1.7557 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -2.6629 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 2.7469 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.3269 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 3.3805 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 3.5799 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 2.1872 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -2.3671 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -0.3189 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -3.5832 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -2.5596 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 1.4198 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3178 -0.4439 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -2.5965 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -3.5361 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -2.3970 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -2.9189 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 45698664 > 0.8 > 1 176 207 163 217 27 262 155 304 128 67 328 279 182 286 210 151 283 316 254 7 171 248 238 211 218 243 63 11 122 204 156 84 298 249 135 268 154 270 305 108 314 2 76 177 239 125 200 293 160 88 83 276 61 127 323 170 282 167 72 41 255 38 294 123 55 285 70 242 4 227 327 47 208 107 245 106 281 120 75 291 81 179 219 264 250 205 113 102 139 259 99 313 131 58 180 166 280 112 215 115 300 318 261 214 44 229 45 159 191 121 183 60 85 287 31 233 147 46 273 284 143 231 104 138 244 333 195 20 330 105 303 17 203 33 311 13 266 100 129 137 240 277 235 16 173 299 132 26 212 59 3 53 296 269 140 228 224 32 82 221 324 315 145 320 54 90 216 252 150 49 96 209 230 162 18 28 272 275 184 77 310 80 65 91 97 40 130 331 114 133 92 62 68 194 87 188 312 73 64 142 30 329 223 109 265 175 42 301 126 247 34 297 174 149 169 263 199 24 220 197 23 307 124 111 141 319 93 89 144 152 185 326 22 94 190 232 25 43 257 192 251 117 29 274 37 332 206 292 79 325 6 186 322 158 172 271 198 178 15 116 50 165 69 258 236 201 136 52 71 241 56 321 246 213 98 51 74 5 39 193 189 302 118 202 35 21 222 134 57 103 168 317 8 226 290 308 10 196 187 225 153 278 48 148 253 9 146 66 234 12 237 119 161 95 267 181 309 260 86 19 110 288 289 101 256 306 295 14 164 157 36 78 > 31 1 -0.33 10 0.1 11 0.09 13 0.69 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 0.09 2 -0.43 20 0.41 21 -0.15 22 -0.15 23 0.16 24 0.23 26 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.55 6 -0.66 7 -0.62 8 0.34 9 0.44 > 5 > 9 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 10 11 14 15 16 17 rings 6 5 6 9 10 11 13 rings 6 7 19 20 21 22 23 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 02B94E6800000001 > 73.4989 > 45.731 > 10366900 7 18130513044982629448 10693767 8 17982997137201282807 108634 29 18188214319875784442 12363563 72 18335996301994194967 12633257 1 18128830637594252736 12892183 10 17989202655208508792 13402501 40 18410012117936425078 13533116 47 18202281428965586241 13544653 18 18343023298082353229 13583140 156 16199573680808424521 13761468 95 14582812952776509879 14341114 328 15554450738343481575 14790565 3 17185314240987057909 14866123 147 18051698737686543921 15196674 1 18410293622850896987 15352361 1 18410576171442980671 15635459 17 18411421708970160738 16752209 62 17023461937025626100 17093844 170 18336262426984669066 17357779 13 18409448068080797694 17492 89 18192716863421383891 1813 80 17749108898036220245 19141452 34 18267029345248806013 19438510 23 14331126478356715002 20028762 73 17988916773537623215 20403669 9 18409167679752048150 21033650 10 16805881762943599709 21279426 13 18336259055873048725 21285901 2 18261106374492811172 21781051 124 16660938781037302499 221490 88 18270964544872468036 22393880 68 18189043218920523599 23559900 14 18410571811924827968 23572383 38 18337102466769256227 3004659 81 17894349990408389564 316301 35 18337105671025946690 351380 180 18413106152004263211 463206 1 18126845126286085007 5104073 3 18130505249516604944 5283173 99 18188480286147588917 9709674 26 18336831991134848675 > 465.21 11.17 3.26 1.21 2.43 0.36 -0.05 -5.54 0.5 -0.69 0.28 -0.22 0.07 1.55 > 995.168 > 260.4 > 2 5 10 $$$$