659095 -OEChem-04262407223D 38 41 0 0 0 0 0 0 0999 V2000 2.2518 0.9366 0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 1.9361 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 -1.9456 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 5.2278 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 1.6270 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -1.2437 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -2.3588 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -0.3400 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -0.4975 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 0.8174 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -0.6705 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 0.1875 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -1.0842 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 3.5292 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 -0.6116 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -2.8217 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 2.2779 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -1.9011 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 4.3500 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -2.8772 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -3.2278 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 4.0763 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -3.3388 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 -3.6895 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -3.7449 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 5.3871 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 1.2568 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -0.4056 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -0.2883 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3170 -2.8490 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 4.2298 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -2.5633 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 -3.1890 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 3.8087 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 -3.3821 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 -4.0060 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 6.2690 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 -4.1044 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 30 1 0 0 0 0 19 26 2 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 26 37 1 0 0 0 0 M END > 659095 > 0.8 > 1 131 138 120 178 184 83 236 123 152 219 158 92 148 195 109 200 25 125 213 235 6 230 145 220 172 55 201 212 57 135 202 229 43 68 27 127 84 167 137 171 185 136 187 179 90 191 126 93 160 183 132 232 9 38 52 165 154 130 46 104 237 180 122 144 96 33 17 20 106 143 118 5 24 205 217 173 164 116 67 34 107 156 86 51 114 204 225 36 45 16 169 241 37 129 190 73 50 133 226 47 66 168 244 117 227 119 197 170 176 238 240 140 182 113 211 14 62 209 42 134 75 82 233 35 142 208 48 210 63 54 97 177 30 192 28 105 98 139 243 58 155 121 111 22 222 10 60 99 88 218 199 85 61 239 161 94 72 59 13 189 215 115 206 56 23 151 3 81 163 175 221 102 224 21 181 159 80 196 188 166 4 95 65 162 69 26 100 15 157 214 149 53 124 31 103 231 228 110 112 77 49 193 79 29 207 234 186 203 174 150 8 146 87 12 18 101 128 216 147 19 7 70 32 71 153 74 108 40 91 78 89 223 76 242 198 39 2 141 194 44 41 64 11 > 38 1 -0.28 10 0.2 11 0.14 12 -0.15 13 0.48 14 -0.09 15 -0.15 16 0.18 17 0.81 18 -0.01 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.15 28 0.06 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.63 8 0.48 9 0.14 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 1 6 8 9 10 rings 5 3 11 12 15 18 rings 5 4 14 19 22 26 rings 6 16 20 21 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000A0E9700000001 > 43.5106 > 40.6 > 10050765 1 18338517440357232906 10411042 1 18338799051617856290 10688039 33 18337955696419372270 10815517 723 18342187631181031201 11386260 185 18051392262180366799 11991303 11 18046360634229117406 12160290 23 18048841205322661190 12166972 35 17984423216176721347 12516196 113 18265894851080963442 12549972 3 17844502454617515274 12788726 201 18336812105452462747 13134695 92 18050286165407389335 13540713 4 18130782323306968330 13540713 5 18041840598590489226 13590594 115 18337679736443965963 13690498 29 18271542944071569918 13757389 114 18120394068238043940 138480 1 15960896893756404065 13955234 65 17400934483994847299 14556957 393 18117019834634719372 14790565 3 17690278214105276277 15042514 8 18410299111840278427 15081414 286 17978507864549926859 15484559 13 17117479870699636990 15927050 60 18050569534634034290 16087824 20 18410856530788484305 16988056 13 17977931708052274509 17539 30 18411696569480788854 1813 80 18127428936415582750 18365409 1 18337952269246558397 19301679 30 18409737244198653706 19427546 20 18337680728839854492 19427546 62 17906173949681172820 20238998 120 18267864076147405777 21049683 271 17756153636802401390 21120745 212 18337408126664788540 21133410 62 17971173861297473117 21307412 95 17482006545153280182 21478907 32 18410855499147098266 21641784 216 18188788257003830652 23559900 14 17905321081062050339 23845131 108 17903922149909588345 23929065 36 18268124544987250256 24771750 20 16817995451866301796 283562 15 18334011709803806178 3103668 31 18335698322217801869 38695281 34 17688590459794086144 4058900 60 17476084527405575120 4409770 3 18337110051776167241 59025328 239 17555980883155546070 5969126 39 18411697729723481910 59755656 520 17976818688699514116 6058803 2 17266107957688125079 6677587 24 15388574196339878895 7164475 11 18408611383451658628 77188 2 18194684993128552501 79837 15 18195244404113344104 9658208 31 18125991681797589384 > 495.76 10.79 8.33 1.03 12.55 15.28 -0.04 -16.9 -0.59 -11.89 0.55 -1.06 -0.04 0.63 > 1108.884 > 264 > 2 5 10 $$$$