9551335 -OEChem-05112407253D 49 52 0 0 0 0 0 0 0999 V2000 3.6945 -0.3216 2.0724 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -2.2186 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 3.2222 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 1.8083 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 -0.8376 -0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 1.3166 0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 1.7486 -0.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6547 -0.5357 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2322 -1.7414 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 -2.2053 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 -0.0968 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 -1.7965 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 1.4047 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 1.7725 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 2.0805 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.4716 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 1.2680 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 1.8596 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 0.3230 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 0.5048 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -0.0573 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 -0.3081 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 -1.0571 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 1.1584 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -0.9429 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -2.4379 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -2.3170 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -3.0649 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 -0.4116 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7994 0.3789 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 -1.5132 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 -2.5297 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 -1.6799 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1247 -3.2856 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -0.2839 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 -0.4927 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 1.8948 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 1.8093 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 2.8610 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 1.3390 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 0.3654 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 2.6141 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1225 0.1947 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -0.7793 2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 2.6657 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -0.3769 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 -3.0441 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 -2.8010 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 -4.1350 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 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 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 9551335 > 0.8 > 5 232 3 32 175 100 195 143 25 133 240 236 134 263 223 90 96 215 279 150 211 27 153 81 257 158 235 194 260 148 216 53 276 225 131 89 138 29 286 80 21 178 221 202 184 168 284 189 154 238 36 135 253 262 275 165 210 139 62 97 237 56 20 246 144 78 233 137 115 213 7 259 74 105 108 112 141 199 163 49 70 272 33 102 164 109 270 191 186 125 104 193 114 156 59 43 88 120 146 26 10 64 24 271 200 142 234 219 121 69 30 169 214 229 13 183 251 218 204 117 118 75 207 265 145 196 160 242 256 42 274 136 249 77 170 282 173 18 45 107 283 198 31 95 94 130 171 68 258 266 227 278 192 190 92 54 162 261 161 85 14 83 264 239 86 132 113 16 4 122 201 50 188 126 205 60 57 12 212 177 267 91 93 220 149 244 101 22 2 8 76 119 124 243 252 46 157 181 35 182 99 127 55 63 116 9 255 23 197 166 231 41 140 15 226 123 11 87 250 245 61 248 180 208 187 37 38 269 73 98 19 172 44 151 228 203 273 79 128 40 179 65 110 6 58 185 230 28 103 285 82 48 67 254 1 147 277 34 247 217 206 167 39 268 51 17 152 224 72 111 66 159 280 176 84 174 155 129 52 281 222 47 71 209 241 106 > 35 1 -0.2 10 0.06 11 0.3 12 0.57 14 0.3 15 0.54 16 0.09 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.3 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 5 8 9 10 12 rings 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 7 1 7 17 19 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0091BDE700000005 > 82.4115 > 45.687 > 10 15 11167939195395014375 10319926 262 13470411119195955845 10554248 39 14345788323382504136 10838868 217 12246863472816103243 11315621 136 18335983091017794054 117089 54 18128827335007716558 11796584 16 17701255807586589420 12422481 6 17131834248629702095 12633257 1 15841548621855938157 1361 4 18412266142221364638 13782708 43 17632287978582291093 14211702 104 18341612590129877630 14216079 64 18272649061395833431 14223995 32 11598636527147412891 14251764 30 18341891931088162575 14347332 77 18337671919081461713 14739800 52 9007063439490958197 14951699 99 10231742418880511786 15001296 14 18041839644331932051 15183329 4 18261111872177764723 15352257 5 18343869905156474039 15475509 35 17418088806797597370 15510800 12 17916870097907779110 15537594 2 17917425470931585743 15799311 1 18341066137515053563 17909252 39 18339080500840542488 19958102 18 18114175333291957951 20642791 268 11239127032848859994 21599406 157 17894907417155681703 22393880 68 17968084296866555525 23379529 103 18410855503489609859 25122255 55 18343299254258047743 2748736 6 11025789899723776671 2838139 119 13840257079066387917 3089732 80 18201999915107920831 3117164 225 11455892468351052044 329604 57 18409448089740250303 33382 64 17917714599708750864 3472631 163 11458430128223702152 439807 62 18411704266336691471 44249763 50 12468937428087543897 4435113 14 18130520629937371311 46194498 28 17895473747100437949 5104073 3 17131830936946413296 7918774 8 18272367581554215795 7970288 3 18198899396066636263 > 547.53 18.48 3.23 1.69 16.7 0.52 0.24 13.84 -6.07 -0.29 -0.42 -1.32 0.23 1.17 > 1172.177 > 302.1 > 2 5 10 $$$$