51409433 -OEChem-04232419173D 48 51 0 1 0 0 0 0 0999 V2000 -1.8762 0.3577 1.4202 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 3.6344 0.5935 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 1.5016 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -3.4579 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -2.4108 1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -1.8714 -0.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -2.3374 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 -0.4481 0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1253 -1.3157 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -0.5014 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -2.3130 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 0.5714 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -2.8690 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 0.5661 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -0.2109 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.8907 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -2.5332 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 0.7552 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 1.1046 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 2.1555 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 -1.9573 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 1.8788 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 2.2963 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.4662 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 0.2217 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 0.2312 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 1.6068 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 1.6163 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.3041 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -1.1143 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -0.7218 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 -1.8906 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -3.8633 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.9522 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -0.9914 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 2.7296 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 0.1589 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 1.3056 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 3.1795 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -2.4442 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -2.3966 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -2.4029 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2536 2.3281 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 3.0992 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -0.3100 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.2914 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 2.1429 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 2.1597 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > 51409433 > 0.8 > 1 160 21 95 5 154 238 204 187 29 141 177 115 97 255 231 259 60 142 223 15 63 56 211 150 170 241 111 228 64 9 12 163 74 28 78 156 48 118 167 108 222 36 59 184 253 134 175 243 19 71 195 173 33 99 262 129 101 2 251 194 256 67 32 178 125 26 216 152 140 79 218 120 164 209 212 182 72 62 206 226 233 249 161 232 193 114 234 155 247 202 130 207 172 121 179 27 254 240 258 96 123 166 126 225 4 24 181 196 149 191 98 139 201 203 200 198 171 135 180 133 190 239 236 221 227 50 102 235 188 92 146 266 186 176 153 93 220 244 8 82 210 252 84 137 55 112 104 159 245 168 119 38 18 143 242 7 80 65 213 22 189 110 261 34 81 109 205 214 41 138 248 116 100 66 260 237 46 230 17 51 158 94 122 14 6 105 169 224 127 263 136 246 215 145 88 31 35 229 148 113 217 85 117 39 219 70 3 57 43 157 199 58 47 23 11 90 162 30 53 183 264 144 91 128 250 124 54 10 25 185 69 147 131 103 76 107 192 75 16 73 52 174 61 257 87 37 265 132 165 208 45 68 13 106 86 77 42 89 83 40 197 151 44 20 49 > 41 1 -0.33 10 0.12 11 0.57 12 0.1 13 0.36 14 -0.04 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.44 22 -0.15 23 -0.01 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.73 8 0.41 9 0.06 > 6.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 14 18 22 23 rings 6 10 12 15 16 19 20 rings 6 24 25 26 27 28 29 rings 7 1 6 8 9 10 11 12 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0310721900000001 > 81.6497 > 40.607 > 10165383 225 18408892832880423380 10674148 151 18336273414465924444 12422481 6 17822290141797825357 12633257 1 18340759373976827450 12788726 201 17544772573396108925 13140716 1 18408319986610682514 13583140 156 17916019264342751921 14020679 6 17458635557097664921 14347332 77 8502656991686663003 14790565 3 18411136965185474293 14840074 17 18041001764615532692 15840311 113 18339927013762836437 1813 80 16588026800979513373 19784866 140 9727629484629590439 20775438 99 8645330663704810777 21033648 29 18271520995875966737 21304253 335 18335428928535578399 21859007 373 17241879892778952901 22121540 332 17461978996202241805 23559900 14 17988099823923739830 345986 75 13334740094057791895 350125 39 18336825295834936398 4340502 62 18343027666549149733 445580 13 18411423873496534441 5104073 3 18333726944423230674 7064713 232 18266167504389351488 > 565.81 12.06 3.73 1.5 7.83 1.14 -0.17 -8.82 3.42 -1.5 -0.01 -0.54 -0.39 0.17 > 1214.847 > 314.1 > 2 5 10 $$$$