503737 -OEChem-09272321133D 52 55 0 1 0 0 0 0 0999 V2000 -3.8005 0.4505 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -1.6619 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 -1.1668 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 1.6334 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 -2.7442 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 3.1360 0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.8100 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 3.1500 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9121 -2.1687 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -0.6334 -0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1487 0.7900 -0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1343 -1.5202 -0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7246 1.3316 -0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7696 -0.8415 -0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5743 2.7051 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 0.2018 0.5276 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5200 -1.2123 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -0.2960 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 1.5217 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -0.9605 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.0094 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -0.5010 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.5502 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 1.9694 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 0.8932 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -0.4381 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 1.1988 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -1.4676 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 -1.1647 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 0.1652 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 -0.6378 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4585 0.7966 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -1.7786 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 1.4222 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -0.7557 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 2.6679 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 3.4452 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 -0.5754 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 1.6388 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -3.2780 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.3415 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 2.2926 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 1.4327 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.1179 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.2213 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 2.4672 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.3074 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.4116 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 2.2272 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 -2.5032 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4739 0.4030 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -3.0227 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 24 2 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 30 51 1 0 0 0 0 M END > 503737 > 0.8 > 1 254 78 270 96 205 56 70 13 76 269 191 92 153 123 258 25 192 97 163 20 114 175 125 87 15 131 164 246 224 221 65 73 264 255 118 256 5 267 214 196 202 86 55 186 126 162 184 233 237 132 236 249 64 140 248 10 197 99 102 12 230 220 109 216 259 19 274 211 54 275 150 34 160 98 188 68 200 6 69 265 229 89 173 215 93 210 61 71 227 2 219 8 95 273 67 250 91 37 136 49 171 266 4 60 58 88 135 169 105 23 217 195 111 218 31 129 231 257 260 268 112 14 38 45 46 121 94 159 57 7 26 27 33 117 176 53 9 145 134 262 106 40 194 263 77 189 120 116 72 50 79 179 43 228 193 143 161 261 182 232 39 239 124 48 36 156 3 245 108 119 137 35 168 28 235 253 199 180 16 90 238 104 226 146 208 154 174 155 24 11 81 84 167 166 107 52 165 128 127 272 151 133 17 252 59 80 244 130 206 141 222 66 138 21 181 209 243 251 101 152 241 142 63 147 85 242 240 83 271 41 110 207 198 113 51 74 18 177 47 158 149 30 172 100 157 115 103 223 29 204 178 212 144 122 22 201 183 225 185 139 82 148 203 187 44 190 234 170 213 42 247 32 75 62 > 42 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.42 17 0.08 18 -0.14 19 0.06 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 0.09 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 38 0.4 39 0.4 4 -0.68 40 0.4 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.45 6 -0.68 7 -0.36 8 -0.57 9 -0.53 > 5.8 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 17 18 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 7 16 19 24 25 26 rings > 30 > 6 > 0 > 0 > 0 > 0 > 1 > 9 > 0007AFB900000001 > 94.6795 > 86.37 > 10 15 12540695920698053883 10029044 110 16299532620739036772 100830 39 18338516339669510989 10580692 12 18410292532045384782 10595046 47 18410854390908340347 10669705 176 18409164373091233285 10670039 82 18409162182800557841 10730089 173 18411136931548597897 11089746 13 18260550026310201456 11719270 70 17918275338271662126 12166972 35 18411421747387950920 12236239 1 17988648519202815706 13782708 43 17130978940527319967 13885169 127 18411699864111224838 13914758 101 18410857646625335266 14251752 14 18201999919655627690 14251764 18 18333169470716160742 14933364 13 18408041831537521103 15183329 4 18409449159334754882 15419008 42 17843970234653859116 15419008 47 17632850923624119776 15475509 8 17530969068772781830 1577012 14 18040709235073256755 17844677 252 18410300241358511880 19611394 137 18042699480243097675 20505436 4 18041553647535868139 20511986 3 17917703643927797130 21236236 1 18411983546611532825 21315763 129 18412266146811289134 21315763 28 18411136943795391214 21792961 116 17703794695213685806 23198884 109 18407760343744694835 23536379 177 18412263951967287490 23559900 14 18338794640606750778 23569943 247 16951952978290195154 2838139 119 18410575080780088077 3004659 81 18410291419944105154 3103668 31 17896032140590145348 335352 9 18408045109452305334 3633792 109 18201162057483263226 4073 2 17895761823996004210 4098825 35 18412544310015046358 4144715 1 17678469781445775416 4197921 191 18334298686417435900 4339292 15 16916772047097739087 4340502 62 9655580708360026856 504579 68 18334562569461186647 531348 171 18343584062140390927 59755656 520 17458623432542664379 6328613 192 17968106347582068460 99344 41 18342175523278366054 9996256 80 18408884027506363516 > 564.56 22.69 2.69 0.95 4.83 1.59 0.32 -1.15 -5.16 -1.17 -0.16 -0.35 -0.21 -0.37 > 1228.002 > 303.3 > 2 5 10 $$$$