40798966 -OEChem-03282415593D 58 61 0 1 0 0 0 0 0999 V2000 0.0780 -2.9404 1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -2.9664 -1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -0.7032 1.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -0.3368 1.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -0.7407 -1.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 2.0842 -1.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -0.8925 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 0.5863 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -1.5080 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -2.6641 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.3492 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.7890 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 0.7340 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.3366 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 -0.5163 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 1.7069 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -0.2200 -2.2990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3690 -2.0815 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 1.9928 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 2.9550 2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 3.0986 2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 0.9909 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 -1.6741 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 0.4866 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 0.0619 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 -1.8290 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 0.3319 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 0.9258 -2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 -0.8259 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 2.0557 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 3.1631 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 3.1999 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -0.4509 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -1.9652 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -3.5858 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -2.8377 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 0.7084 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -0.8622 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -3.1785 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 -1.4751 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.6513 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -1.0158 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 2.1162 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -0.0782 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 3.8135 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 4.0685 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -2.4632 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 1.3923 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.8056 -2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -0.8470 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 0.4433 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 -2.7306 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 1.1126 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 0.0306 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -0.9465 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 2.0453 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 4.0286 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 4.0914 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 22 1 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 40798966 > 1.2 > 2 156 83 64 220 214 128 250 201 81 234 40 271 101 276 199 140 105 118 202 151 22 88 266 145 163 184 5 45 35 224 283 4 112 123 247 179 33 182 24 158 114 285 186 49 54 153 51 126 48 192 16 92 178 219 167 236 248 169 75 251 110 26 69 269 79 96 279 21 221 268 133 278 291 211 146 144 293 230 12 19 264 284 27 277 91 18 104 209 287 141 68 97 172 272 206 225 6 61 31 108 183 256 43 129 23 76 113 226 36 20 267 157 119 98 270 200 58 280 216 159 212 80 34 257 281 187 262 115 53 11 166 84 229 137 286 215 30 245 59 46 71 173 82 177 138 87 143 124 122 89 142 217 204 188 72 252 63 233 32 160 242 185 190 107 197 25 7 29 60 249 139 66 103 261 189 237 9 175 50 223 205 180 203 222 147 194 41 155 93 148 246 70 181 62 152 161 150 164 228 253 193 168 17 102 263 243 67 244 106 213 275 100 77 238 1 235 265 28 37 282 195 273 196 258 94 131 255 99 260 127 274 121 10 73 134 109 78 162 135 198 74 165 14 292 239 241 240 47 8 136 117 231 3 38 65 210 55 111 218 44 227 259 52 132 86 288 207 42 125 15 171 208 149 56 120 85 254 232 39 90 95 116 174 191 176 170 57 154 130 290 13 289 > 45 1 -0.57 10 0.06 11 0.14 12 0.63 13 0.18 14 0.06 15 -0.14 16 -0.15 17 0.44 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 0.16 32 -0.15 4 -0.63 41 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.3 8 0.12 9 0.39 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 15 23 24 26 27 29 rings 6 3 4 8 9 12 13 rings 6 6 22 28 30 31 32 rings 6 8 13 16 19 20 21 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 026E8AF600000002 > 79.0627 > 45.703 > 12147406 95 17773858944313014605 12156800 1 17700423472319729544 12422481 6 15651788389258446545 13636023 20 18114753744906345734 14068700 675 18199473177763937166 15001296 14 17822571729002432709 17909252 39 17677047941091178911 20764821 26 14275945111962497775 20775438 99 17823692152278411875 21860390 5 17844795061495413433 23419403 2 18051939642444309800 23559900 14 17203333351338485631 238 59 17386590066166806908 25222932 49 17055816407399076815 27425 322 17052151777661329993 35225 105 17051321190983495252 460360 51 18059585728187668371 513532 50 18261386810282621389 6287921 2 18117536613568420841 6669772 16 17485925551420926520 > 626.88 9.46 3.87 3.47 20.35 1.17 0.69 -6.73 4.5 -3.06 -0.76 -3.59 1.78 -0.62 > 1350.803 > 340.9 > 2 5 10 $$$$