71258082 -OEChem-05052408263D 37 38 0 0 0 0 0 0 0999 V2000 0.7587 1.4798 -1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.8715 1.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 0.5646 -0.8523 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 0.4346 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -0.1699 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.3429 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 0.6373 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 0.9638 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -1.5581 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 0.0563 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 1.3889 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 2.1259 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -2.1392 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -1.3320 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.3781 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -0.6728 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -1.5910 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -0.3480 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 -1.4326 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.1034 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 1.4702 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -0.7043 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.8580 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -2.1988 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 0.6703 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 1.6848 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 2.2924 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 0.4107 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 2.6010 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 2.5044 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.4503 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -3.2202 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5391 -1.7846 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 -0.7871 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -2.4285 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -0.1797 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -2.1361 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 71258082 > 0.8 > 7 46 214 175 2 149 167 215 234 244 242 48 236 151 238 107 240 133 106 231 68 249 23 89 172 100 223 13 143 205 182 126 14 131 127 258 239 196 139 11 199 183 246 192 222 207 114 132 24 80 1 197 235 211 25 156 88 51 15 138 19 251 86 74 36 190 252 208 141 166 257 99 87 162 90 153 105 159 12 255 147 204 33 200 227 18 230 148 38 142 219 102 254 121 110 168 95 261 8 253 92 117 78 177 37 35 104 70 169 21 72 212 5 71 178 129 152 245 115 260 69 79 39 93 20 52 145 112 63 157 83 250 241 209 124 118 173 47 6 32 226 9 248 146 201 150 41 220 53 111 206 17 163 259 91 179 195 40 224 66 217 247 3 229 237 59 213 108 155 103 119 187 181 73 75 233 113 135 171 144 170 137 164 67 94 218 96 221 225 216 203 42 49 185 62 158 16 109 58 55 161 82 176 45 4 43 101 228 77 98 64 154 160 81 136 122 184 194 54 191 186 28 243 193 125 65 60 140 29 34 123 198 128 50 31 188 256 202 116 84 174 210 57 134 165 130 61 180 26 44 30 56 76 22 10 120 97 232 85 189 27 > 28 1 -0.57 10 -0.15 11 0.44 12 0.14 13 -0.15 14 -0.15 15 0.17 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.73 24 0.15 25 0.15 28 0.37 3 -0.62 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.14 5 -0.14 6 0.06 7 -0.14 8 0.57 9 -0.15 > 6 > 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 15 16 17 18 19 rings 6 5 7 9 10 13 14 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043F4FE200000007 > 42.2901 > 25.372 > 10498660 4 12396304742645642150 10670039 82 12685367402003146358 11128504 68 16732703852656247246 11405975 8 18131348639612773793 11545043 162 18272366473426429313 117890 112 10159701291488350411 11796584 16 18341895152081538894 12596602 18 14189284980640979110 13167823 11 18409164437104168939 13533116 47 18265895937749302761 13675066 3 17703782647861861320 13914758 101 17704066279982864381 14251751 18 18335974277987502466 14251758 9 17131833148801614628 14341114 176 18342459278919471865 14420673 8 18340489958799149015 14528608 73 12612752423587331298 14739800 52 9222955811838125270 15183329 4 18409168787921993979 15348495 7 17131826616309572227 15463212 79 10592045743931922317 15799311 1 18188506704111553379 17834072 33 18040436602727534381 17844677 252 18411703196547287657 1813 80 17603861225821106268 18222031 100 17749100128018742157 20645477 70 18341895212537979168 21065201 7 18410564098411393569 21267235 1 18260553364154080539 21315763 191 18187644674247228490 2215653 11 18341606014914723407 22950370 63 18187365419642041932 2297311 6 18410016554996097645 23016692 55 18341621408272639182 235170 7 14056990586119403323 23522609 53 18044968755329858629 23559900 14 18340479084532624033 23590187 130 18410012113588463429 239999 70 18272652372783638574 2767999 5 10807935959498040107 3004659 81 18335141977871353294 351380 180 10664098956580423058 351380 3 18259982673646354834 4214541 1 18411979144349143321 441001 317 9079121063978733135 465052 167 18202288004850725398 5104073 3 18131067142860605273 559249 180 18410008793747425203 5924683 9 16629386121134090967 59755656 215 18411416173136981607 59755656 520 18338511925429561317 960060 61 17894353289391665550 > 375.18 15.67 1.95 1.09 2.11 0.25 0.04 6.55 0.18 -1.27 -0.05 1.34 -0.05 0.21 > 786.397 > 211.1 > 2 5 10 $$$$