44363645 -OEChem-04252411553D 73 75 0 1 0 0 0 0 0999 V2000 -6.2757 3.1318 -0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -0.5053 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 0.0913 0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4116 0.7312 -0.0736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1232 0.2705 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3854 0.2492 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -0.0300 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -1.4068 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 0.4405 0.6138 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1198 -0.5725 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 0.8730 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -2.1439 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -2.0156 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 0.6861 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 1.3000 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.0548 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 0.0159 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 0.3118 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -0.8205 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7746 -0.3877 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -0.3031 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 1.1512 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 -1.0850 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1619 0.0321 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -0.0821 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 1.8185 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0648 -0.4415 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3135 1.0188 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -2.2731 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.8219 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 1.3335 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.6851 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 0.9971 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.6072 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -1.0669 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -1.5117 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -1.9260 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -0.6122 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.9532 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.5608 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 0.7061 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.7561 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -3.2040 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -2.5883 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -2.5353 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 0.3004 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 1.7659 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 2.3384 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 0.9001 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 1.3255 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 0.9894 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -1.0696 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 0.3439 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 1.3976 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 0.0195 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -1.8683 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 -1.4723 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 1.7848 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 1.2128 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2276 1.1216 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1368 -0.3866 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4430 -0.3349 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1487 0.9897 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8340 -0.6148 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6696 -0.3946 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 1.9124 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0101 -0.9936 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8185 1.0678 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9890 1.4976 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1292 -2.8230 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -2.7263 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9156 3.5405 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3247 -0.0964 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 44363645 > 1 > 5 79 35 277 49 120 60 302 221 117 175 274 271 240 307 257 346 205 58 243 199 50 12 159 316 127 291 200 181 151 11 102 233 177 248 193 126 227 211 282 142 147 139 68 93 245 113 22 355 9 297 156 143 204 255 23 59 25 280 210 197 150 122 135 171 74 153 279 46 270 325 14 128 265 81 47 247 278 242 268 322 112 256 272 155 148 52 238 293 306 119 317 315 183 106 312 258 263 189 356 284 178 269 294 125 237 57 38 203 53 190 115 182 88 77 281 301 192 180 234 114 194 296 56 18 259 62 226 310 32 311 188 20 24 154 138 246 172 250 55 249 82 28 158 318 107 152 283 236 298 324 144 15 94 95 145 66 3 100 70 44 73 285 219 187 252 169 134 124 160 45 254 146 71 206 208 80 241 110 19 108 342 244 351 344 267 304 326 157 273 30 341 261 174 101 40 260 118 330 34 130 213 195 222 215 292 202 85 65 165 72 98 61 295 288 251 131 84 185 276 345 43 133 103 67 217 26 116 329 64 136 218 76 42 335 323 354 6 78 320 336 99 89 163 63 132 309 36 198 357 129 321 201 170 328 54 287 266 300 286 224 290 31 214 216 262 123 140 8 289 90 232 223 16 109 96 86 235 353 4 33 196 27 191 97 141 176 13 21 334 184 41 91 343 220 92 347 313 239 87 83 303 168 104 39 48 137 149 121 167 17 173 161 51 10 207 348 105 209 2 230 253 69 212 299 37 275 308 111 340 349 186 29 7 225 339 319 162 179 314 229 75 332 1 305 331 231 352 338 350 333 327 264 358 228 166 337 164 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 2 > 4 > 2 > 0 > 0 > 1 > 1 > 02A4EF7D00000005 > 81.0291 > 50.913 > 10076449 9 16080807802763612036 10299344 5 17967531277330780958 106641 1 11241973685532787612 10670039 82 18335977610708317237 10674148 151 18333446557048600576 10883706 142 17561088016683806351 11135609 99 14563111276790600787 12104220 1 17022623070463689605 12664476 115 17561083605968717113 12857493 111 17346599673430920080 13885169 127 18342738520444239860 13914758 101 16487264261766309858 14251764 18 18040148522745185290 14251764 46 17603303756868004567 14849402 71 17604721091180267012 14856354 85 18040433339159323783 15131766 46 17199370836330054552 15183329 4 16917349225480725713 15728490 51 14129064733034903033 15849732 13 16443345395065887446 16090146 7 18041296408605401938 18335252 98 12468635015688759656 19841028 212 18271810057026380182 21267235 1 16443343178883400628 21792961 116 17489591121825459500 22224240 67 10881398742998449344 249057 3 17203607112416873436 3009799 131 13254799044529849546 335352 9 17894631491877830982 3633792 109 15841555172144989066 4325135 7 10809341144675960682 4339292 15 17274249682636064575 5104073 3 18114742617473503771 5758199 1 17894629253429508994 59682541 35 11530485541082778060 5969126 39 13398636030304618818 59755656 520 18335414707825709695 6081469 158 16487258756177112840 > 585.07 27.52 1.85 1.49 33.67 0.15 0.27 3.14 -1.99 -3.99 0.12 0.87 0.07 0.49 > 1197.153 > 339.2 > 2 5 10 $$$$