10040339 -OEChem-09042105363D 44 45 0 1 0 0 0 0 0999 V2000 -1.3335 -4.3266 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -3.2506 1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 3.8071 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -3.4247 -0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9290 -2.0834 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -3.2994 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.0835 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -2.7017 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -1.3801 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 0.2236 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -0.8485 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.4718 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 0.3942 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 1.2331 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 0.4789 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 1.6517 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 1.6036 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 2.4425 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 2.6278 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 1.6983 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 2.8712 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 2.8945 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -3.8656 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 -1.6640 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -2.2601 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -4.2954 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -2.7225 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -0.8780 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -1.5116 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -0.6453 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -1.5304 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -0.7402 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -1.5884 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -4.4177 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -0.3980 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.1003 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -0.4475 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 1.6434 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 1.7417 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 3.2322 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 1.7166 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 3.8026 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 3.8439 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 4.4001 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 34 1 0 0 0 0 2 8 2 0 0 0 0 3 19 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 10040339 > 1 > 1 218 240 2 201 277 287 154 19 159 276 118 22 42 179 270 257 51 38 140 151 220 113 44 208 259 216 106 239 279 72 176 79 15 258 300 192 73 177 226 47 100 280 163 39 41 107 30 283 56 282 150 60 223 213 196 14 52 62 307 125 178 86 212 291 243 64 182 37 251 205 101 5 129 26 90 134 267 204 119 225 147 78 95 105 222 34 197 27 143 84 304 57 246 195 200 36 25 301 65 286 148 116 83 162 161 31 285 55 207 185 158 6 59 274 149 124 250 171 215 94 43 234 68 238 294 91 53 296 75 167 263 40 297 49 141 237 108 188 302 272 24 227 76 33 293 174 131 117 67 10 99 275 255 121 198 305 110 13 242 126 264 132 160 289 138 217 137 88 123 135 236 11 308 63 186 115 230 17 183 8 210 211 232 268 254 87 194 309 288 284 97 61 109 202 168 261 146 170 156 32 224 3 252 144 281 269 4 16 260 103 299 82 96 133 128 180 112 152 122 244 12 229 206 214 48 295 35 187 235 231 248 104 71 54 181 81 306 164 169 184 139 303 157 98 28 273 155 85 145 219 50 241 245 46 233 29 191 120 290 190 111 298 92 9 249 209 130 74 89 265 292 271 247 77 23 189 172 262 69 175 166 102 66 221 136 21 80 256 20 199 165 228 193 18 278 173 153 70 45 127 253 266 114 142 203 7 58 93 > 32 1 -0.68 10 -0.14 11 0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.53 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 6 0.06 7 0.14 8 0.45 9 0.06 > 8 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 6 10 13 14 17 18 19 rings 6 12 15 16 20 21 22 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0099341300000001 > 47.346 > 30.449 > 10006869 2 18336256946865765227 10498660 4 18121488326777561030 10670039 82 18046911764923150596 10871710 139 18195242454293494599 10937287 8 18410290298308800615 1100329 8 18337386025185063154 11059048 146 18341341032365041992 11135609 187 18337090346915197709 11211813 163 18264225750319065020 12633257 1 18190164716390903162 12788726 201 17974839885238751882 12978246 48 18410005537745756640 13590594 115 17043179264398745875 13617811 41 18267563850108819957 138480 1 17618503181655142463 14123250 116 18338788013514651095 14251764 75 18341905034706913313 151778 21 18266459806467315193 17834072 32 18410575097853955500 18785283 64 18050291367034576481 19930381 70 18122341285844990649 20465049 17 18197513834862614638 20621476 13 17832130628884735749 21860390 5 17768521690710460719 21864079 5 18410849997230610566 22182937 141 18338518663256945238 23559900 14 17629479683760777029 23845131 108 18261395503819044603 245318 6 18187661188280918565 474 4 18194957440463815107 5048184 11 18411418405924233568 5081480 168 17127643902305337566 5312544 6 18339070476898049989 5939293 188 17907010673471231551 6034566 193 18339380616181253745 6371009 1 18194375879915764887 7288768 16 18040716991114501211 7808743 9 18337953510312355156 > 435.14 9.99 5.76 0.93 4.71 3 0 -11.54 1.13 -3.12 -1.04 0.15 0.25 -0.92 > 906.188 > 246.1 > 2 5 10 $$$$