46173985 -OEChem-12282200323D 81 84 0 1 0 0 0 0 0999 V2000 -4.3537 -2.0638 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -2.5258 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 2.7056 -2.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4720 -1.3835 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 -1.0922 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -1.0095 0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7350 -1.7256 -0.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0522 -1.2595 0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2246 0.2870 0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5661 -1.4692 -0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5445 0.8265 1.0553 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3280 0.5155 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -1.5756 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 0.9405 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -1.4257 -2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -0.6852 -0.9465 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8675 0.3346 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9583 -1.5005 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -1.9892 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 2.3922 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 0.4667 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 0.7899 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 2.9106 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -1.1042 0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9749 2.3165 -1.1751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2957 -1.1041 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 -0.8443 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -0.4499 0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2540 1.0941 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7042 1.6602 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 1.5472 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 3.1944 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 1.2261 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -2.8001 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -1.5794 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 0.5926 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -2.5351 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 0.9115 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 1.0169 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -2.4518 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -0.7011 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 0.7018 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 2.0300 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 -2.2176 -2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -0.4653 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 0.3866 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 0.8699 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -2.5076 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -1.5535 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -0.8220 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 -1.5708 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -3.0329 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 2.8681 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 2.7450 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.6110 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 0.8145 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 0.9397 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9724 0.4317 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 0.3589 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 4.0041 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 2.7112 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -0.8962 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8911 2.7307 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 -0.3413 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -0.3840 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -1.8988 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -0.7276 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 1.5191 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -2.9374 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 3.6776 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 1.3027 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -2.0483 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 2.6365 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 1.1699 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 1.2024 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 3.6278 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 3.5935 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 3.5522 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 1.4421 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 1.7482 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 0.1563 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 24 1 0 0 0 0 2 69 1 0 0 0 0 3 25 1 0 0 0 0 3 70 1 0 0 0 0 4 26 2 0 0 0 0 5 28 1 0 0 0 0 5 72 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 28 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 71 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > 46173985 > 1 > 1 149 111 246 32 223 187 248 172 319 255 293 72 104 257 49 238 83 278 262 90 201 249 222 199 241 44 194 298 36 161 128 147 196 22 269 169 170 133 271 67 112 174 261 34 157 285 41 232 135 292 134 176 297 131 151 77 272 200 102 265 163 53 263 33 136 308 120 155 29 267 212 146 217 56 303 150 89 9 160 21 40 306 95 277 322 205 138 234 294 207 126 123 268 13 117 118 251 286 240 198 243 42 113 121 154 124 188 291 35 181 52 61 220 100 152 98 300 317 231 54 177 94 206 74 164 168 15 225 282 75 65 20 279 229 244 78 110 276 39 210 50 76 108 179 264 107 191 299 305 226 171 132 227 31 141 91 125 119 114 12 295 96 280 69 209 245 70 202 144 247 166 18 140 55 81 127 193 302 130 43 38 165 289 230 178 254 182 64 37 190 320 27 175 30 63 88 195 287 235 184 99 7 82 2 173 219 213 211 24 259 153 92 197 224 116 270 192 93 62 180 307 139 68 60 129 6 26 46 258 10 80 122 73 216 84 203 309 145 215 159 137 162 253 79 103 186 97 45 17 14 242 228 59 273 233 310 256 158 57 101 23 156 109 85 304 4 283 106 301 311 47 8 167 189 312 58 237 275 11 221 250 183 48 274 204 87 71 105 51 281 148 214 296 143 28 315 239 260 185 86 318 16 142 3 218 314 5 313 252 115 236 19 290 66 266 25 208 321 288 316 284 > 14 1 -0.43 17 0.06 19 0.28 2 -0.68 24 0.28 25 0.28 26 0.66 28 0.28 3 -0.68 4 -0.57 5 -0.68 69 0.4 70 0.4 72 0.4 > 7.2 > 14 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 3 30 32 33 hydrophobe 5 6 7 10 13 15 rings 6 11 17 20 22 23 25 rings 6 6 7 8 9 12 14 rings 7 1 8 9 11 17 19 26 rings > 33 > 7 > 5 > 0 > 0 > 0 > 1 > 2 > 02C08F2100000001 > 132.0755 > 71.256 > 10 15 18409171029942466899 10290309 65 18272938197661121439 10554248 39 17274825723527873790 10670039 82 17060071319966997208 10675989 125 16969139234228174093 10906281 52 17845943914182148521 11578080 2 18042109986753495997 11991303 11 17203609345789721702 12236239 1 17967533449978091146 12422481 6 15936968514095523454 12596602 18 18113897165260405882 12633257 1 14779559953980150642 13583140 156 18412258407032867003 13911987 19 17632856421582632125 14068700 675 16299811934746154587 14840074 17 16415481536945164549 15183329 4 17632576063519198296 15575132 122 18130787927695860308 15788980 27 17603878753962377315 15961568 22 18343310288071670888 20511986 3 17822002082535944795 21033648 144 18343024363323692941 21033648 29 17895762798731663677 22956985 138 17109046058965691163 23559900 14 17912374134247029078 23569914 2 17688537898090930052 2838139 119 18273492369391855756 32027 91 17910402679770508070 34797466 226 17917441929531132710 350125 39 18130509725178196345 4144715 1 18335711533057584930 5104073 3 18337680715037529450 57527585 21 17346030044845297233 6697151 62 17838606769974666878 77296 10 18261674766254595194 9981440 41 17895482406566909515 > 649.78 17.53 3.07 1.92 17.54 1.43 -0.57 9.9 0.32 -0.1 -0.59 -0.96 0.19 1.8 > 1345.222 > 370.8 > 2 5 10 $$$$