44086824 -OEChem-04252402093D 46 49 0 1 0 0 0 0 0999 V2000 -4.7492 -0.4172 -1.8983 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -2.8483 1.3269 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.4958 -2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 0.5152 -2.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 1.0418 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -0.6445 -0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6820 1.7495 -0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 0.4739 -0.4929 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.5327 -1.1657 0.8366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -0.4288 0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 -0.2820 0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2429 0.1445 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 1.6583 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 1.5294 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 2.4282 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -0.0399 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 -1.0988 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -1.3185 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -0.9880 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -0.2482 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -2.2907 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -0.9207 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -0.1664 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 1.2006 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 1.1484 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 1.8887 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4227 0.5750 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -1.3511 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -0.3148 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2642 -0.2409 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 2.0129 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.8862 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 1.0872 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 2.1397 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 3.2389 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 2.9090 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 -1.8127 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1644 -1.6257 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0449 -0.3106 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -1.9944 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -2.9376 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -1.9943 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 1.6781 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 2.9656 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 0.6921 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3114 0.4938 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 5 16 2 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 44086824 > 0.8 > 1 212 55 249 108 186 194 206 246 235 191 264 23 145 137 202 223 171 139 142 58 187 115 99 263 216 45 237 86 233 262 197 85 219 244 146 169 98 135 89 33 213 80 203 236 245 210 153 189 211 227 217 185 97 68 207 124 87 54 204 111 198 134 221 149 34 222 136 125 88 9 195 192 90 162 107 79 83 25 193 103 175 158 35 179 77 141 159 243 49 241 6 255 73 44 41 36 190 119 93 205 42 224 170 208 152 188 16 53 182 78 116 91 37 143 82 71 52 228 112 259 74 20 176 96 132 57 22 122 218 81 242 29 200 209 230 157 75 147 154 64 128 201 129 121 131 215 31 133 70 19 120 181 172 3 69 258 160 247 5 155 257 144 39 165 21 123 61 27 95 226 117 40 118 220 180 100 167 62 50 47 234 261 46 184 110 229 48 239 102 72 252 67 65 60 101 251 43 26 84 250 148 196 140 109 66 168 18 10 17 178 260 32 240 11 253 104 166 156 94 161 163 15 13 225 12 92 256 2 177 183 14 138 174 113 199 164 4 173 59 63 56 254 127 38 51 76 8 151 24 232 130 231 106 126 7 214 30 150 238 114 248 105 28 > 29 1 1.33 10 -0.57 11 0.42 14 0.36 16 0.57 17 0.11 18 0.44 19 0.17 2 -0.08 20 0.05 21 -0.11 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.56 3 -0.65 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.85 9 -0.49 > 6.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 18 19 21 rings 5 6 7 23 24 27 rings 6 20 22 23 24 25 26 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 02A0B62800000001 > 58.5589 > 50.921 > 10 15 15140685786574568950 10319926 262 14346075265636414994 10554248 39 18260830385160314086 10670039 82 17775280560748542791 10763959 59 17240482516262123132 11315621 246 17417523718229804215 11796584 16 14908186313524411094 11963148 33 10447651241506816620 12166972 35 15554167060343830800 12403259 415 16950847994441351930 13583140 156 15574709222857776329 13673619 4 15266773434147977247 13690498 29 17418084452048535829 13782708 43 14548729621143111708 14251751 18 14907891717148200756 14251757 5 17632284731745797383 14528608 73 18411412916871191667 14950920 106 13046239315281256903 15003188 100 18263076768397551796 15183329 4 18343302565883515974 15461852 350 15140965084520104851 1577012 14 18342460314048424440 15876981 60 17632584859486360945 17780758 139 11530483337659105381 17844677 252 15626220242859716555 18643901 69 16056875858648978085 21033648 144 18040434369661317923 21033648 29 16371007343868618999 21033650 10 16988851540261318499 22288116 15 17846218903341575902 23081809 10 18272087167550647330 23198884 109 17917994992216481455 2748736 6 18261390074874835216 2838139 119 18412830192155697568 3004659 81 13326854405801806522 312425 54 12396290448672967864 335352 9 18334863814831522566 445580 182 11458413618775799751 484985 159 13973969822688263519 4938544 92 12252171975036963903 497634 4 18342731919533245453 50009960 94 13396418226228610212 504579 68 18130497566268452941 5104073 3 17676777474274047443 59755656 520 18335147508972066667 633830 44 18339084761780461251 6608658 132 18200592497728531241 8863177 126 13613941374979301191 999808 66 13398632770376695060 > 519.06 19.06 2.34 1.92 15.19 0.47 0.73 -8.24 8.26 0.14 -0.89 -4.2 0.04 -1.98 > 1099.774 > 293.9 > 2 5 10 $$$$