1472640 -OEChem-04252410423D 46 48 0 0 0 0 0 0 0999 V2000 1.5826 -2.6354 1.0819 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -1.0948 -1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9753 1.2514 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -1.7734 -1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 0.4378 -0.7966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -0.3386 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -0.2074 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 0.1784 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 0.9682 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 1.1271 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.9416 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -1.3069 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 0.0871 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -0.6952 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 1.4121 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -0.9344 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 2.3297 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 -2.6095 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 -0.3349 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 1.7722 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 0.8987 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 0.2514 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 2.4939 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2268 1.4549 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 -2.1025 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 0.3117 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -0.8041 2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.6927 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 0.3295 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 1.9391 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 1.0958 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 -1.6582 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 2.1011 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 3.1460 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -3.5231 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 -1.0600 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 2.7344 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8113 -0.5101 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 3.4307 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 1.5839 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 -2.9718 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8067 -2.4295 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8255 -1.7872 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 -0.6190 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 0.1364 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8003 0.7551 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 22 2 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 1472640 > 1 > 14 113 114 130 81 96 10 161 219 125 163 202 150 53 5 139 56 234 226 182 240 31 100 1 191 89 235 177 149 117 138 153 162 213 62 17 86 171 154 107 98 242 61 214 94 151 134 187 60 185 83 208 51 145 136 227 13 199 109 30 184 2 77 203 222 108 118 50 225 128 129 122 160 147 12 40 198 166 79 92 6 181 29 28 47 119 209 123 237 164 201 168 39 57 228 43 144 121 230 159 3 75 110 194 27 195 165 112 48 204 212 73 64 18 239 188 173 146 32 85 41 137 116 103 24 36 11 34 91 206 120 148 35 192 90 78 190 155 20 21 127 170 69 158 238 126 93 143 97 231 72 215 133 99 111 67 131 200 15 106 156 25 189 176 37 44 218 26 142 205 157 186 52 88 135 233 220 217 71 16 141 180 95 65 140 19 63 196 87 178 197 80 49 132 175 216 54 102 68 8 82 229 232 7 223 115 45 59 236 38 221 58 124 104 241 76 46 74 4 174 211 70 66 105 84 210 167 9 23 33 55 101 224 172 193 207 152 22 169 42 183 179 > 36 1 -0.08 10 -0.14 11 0.2 12 0.14 13 0.08 14 -0.15 15 -0.15 16 0.72 17 -0.15 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 -0.57 7 0.32 8 -0.14 9 0.44 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 11 12 18 rings 6 10 13 17 22 23 24 rings 6 8 14 15 19 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 001678800000000E > 72.3341 > 40.604 > 10 15 14201399409062758340 10447042 23 11383827191191365472 10613725 11 17274823545557506212 10670039 82 18343298158698768709 10674148 151 18341898490083563084 11273773 42 18115033034155900076 11796584 16 14836110070928336398 11809386 21 9006765511244064069 12390115 104 18201718444984911259 12516196 113 8214142958372079622 12730499 353 16732981999613565890 12760667 363 11815902249393018182 13177829 20 11818996305763835748 13627175 23 17531539775316119652 13782708 43 15697142119012295599 13885169 86 17677059061405671620 14251751 18 11386370331125981621 14251752 14 16200153166528288428 14341114 328 18335976485552992753 14461889 52 13045939114732465024 1454969 45 18334569175263143591 14790565 3 18410007753869402601 14840074 17 17967247602692739149 14849402 71 18187936122260080220 14856354 85 18343302609007411831 15119646 104 11815902266831467156 15183329 4 15410896232114233408 15301273 46 12179837287495044186 15475509 8 18341341020081143772 15575132 122 18040709225782332644 1577012 14 18408881824235600320 16120349 67 16271101298164114665 16126227 98 18188215420025559332 16991971 28 17699830016416769175 17857418 61 9511458943977032347 18222031 100 8358257098771373402 19377110 9 18187086148653356563 20567600 234 14201410390851172046 21315764 119 17632584846869529598 21365058 27 18408329882051815186 21458453 9 14996864228402248116 21756936 100 17845637214704213511 23559900 14 11311470512420942535 23572383 38 12035724272108683705 3009799 131 15267339622506310898 38570 142 18410299090434046154 397830 11 13767932338373930142 4098825 35 18272938215504894782 4280585 95 8646768885618100359 439807 62 10087049979190861729 504579 68 18271229574487851239 508180 173 18131355228367082144 5085150 59 11674875598423539337 57035037 87 18131062789267565128 57527293 21 17969211240909185651 59682541 35 17313114068228550889 613672 6 10663821931448670908 8988823 20 9871458829847528026 9996256 80 18410287021301897535 > 511.35 20.21 2.62 1.46 11.35 0.67 -0.1 -9.63 3.73 -2.04 -0.21 0.39 -0.01 -2.69 > 1085.727 > 287.8 > 2 5 10 $$$$