131751038 -OEChem-09042102553D 59 61 0 1 0 0 0 0 0999 V2000 -0.5793 0.5656 -0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 3.5892 -0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -4.1307 -1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -2.6331 1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 4.2711 -1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -4.6830 0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -1.7471 -0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 0.0462 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 1.8656 -0.0989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5488 2.6849 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 2.7645 -1.1927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6755 1.3704 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 0.6139 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5226 1.6803 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -0.8006 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 0.8261 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 0.6163 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -1.8305 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 -1.0746 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 4.2903 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -3.1343 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -2.3784 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.4789 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 1.5166 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -3.4083 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 5.1078 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -0.6737 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 1.3218 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 0.2267 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -3.7650 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 -2.6190 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 2.3686 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.2077 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 3.6916 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 3.2076 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 0.8170 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 1.4354 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 1.1277 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 2.6583 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.1866 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -0.1532 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.3022 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -1.5673 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 -0.2704 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -1.1429 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 2.3744 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 4.4504 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 5.8212 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 5.6646 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 2.0310 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 -1.8026 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 -4.6813 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -4.6798 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -3.3777 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -3.0785 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 0.7651 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 -3.4155 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -2.1078 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -3.1017 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 51 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 29 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 131751038 > 1.2 > 1 37 187 129 270 134 292 65 63 162 223 33 284 197 250 173 61 225 286 260 184 169 261 215 148 43 9 94 78 229 257 193 209 254 188 180 233 117 86 298 248 203 49 236 128 7 249 41 210 68 131 239 156 206 106 140 87 151 258 281 263 227 220 40 247 142 269 189 125 28 64 81 179 282 110 200 38 42 192 102 150 276 8 168 160 155 252 288 126 123 224 264 132 158 73 127 295 116 12 17 104 152 137 24 166 182 205 265 273 146 70 234 161 77 119 113 153 98 47 23 54 237 195 202 93 139 208 290 274 147 143 211 14 238 256 266 271 164 69 36 283 185 170 90 25 235 241 46 55 101 244 121 178 133 201 52 280 285 262 5 255 130 219 145 190 207 67 72 114 267 144 245 118 194 34 278 287 53 6 19 115 167 172 175 48 277 16 95 120 88 124 176 11 226 105 204 232 230 112 294 242 163 15 177 289 222 191 174 75 240 18 107 22 99 39 171 228 186 275 60 214 66 291 83 80 212 32 79 246 293 97 56 59 21 218 296 96 50 138 135 92 62 109 268 51 91 272 82 13 31 279 297 27 183 159 141 196 231 85 251 71 44 216 30 199 35 89 198 253 103 20 154 74 165 243 3 217 259 29 122 26 181 136 76 111 57 108 4 84 213 58 157 100 10 45 149 2 221 > 36 1 -0.56 11 0.28 13 0.42 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 0.66 21 0.08 22 0.08 23 -0.15 24 -0.15 25 0.08 26 0.06 27 0.08 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 4 -0.53 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.45 52 0.45 56 0.45 6 -0.53 7 -0.36 8 -0.53 9 0.28 > 9.2 > 10 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 15 18 19 21 22 25 rings 6 17 23 24 27 28 29 rings > 31 > 0 > 3 > 0 > 0 > 0 > 1 > 170 > 07DA5C7E00000001 > 93.4086 > 50.752 > 10290309 65 18272376322145895526 10462674 296 17623276583082127670 11069576 57 16398849559148329119 11796584 16 18266173943019965098 11991303 11 17896033261586431117 12160290 23 17974249280281003049 12422481 6 18200046147464889211 12549972 3 17916563402540052976 12643181 29 18193556663140898782 12788726 201 18189628309082670301 13135754 10 18333457529793366197 14790565 3 17833828270537876921 14950920 106 17202208602024228786 15042514 8 18335702793178653129 15230672 131 18048037372867805174 15361156 5 18189064242896311216 15927050 60 17981883048142643885 16110190 28 18127978713967875442 1813 80 18043249252297896414 19301679 30 18263372549878800467 21716022 299 17317900392282928965 4058900 60 17763747585601371161 4073 2 18411413974361925144 4408954 64 16521368982198614833 4409770 3 18335692854714085509 5080951 261 17970878177809485924 508706 21 18412540981737379766 513202 73 18335426776430363755 56633871 153 18197222661940212659 59755656 520 18194395598343664989 6669772 16 17979355253561719301 6677587 24 14594537771296283143 6695519 79 17201342204653099810 7970288 3 18045497783821480370 > 591.01 14.61 7.02 1.43 28.07 0.99 -0.05 -1.86 3.81 -14.59 -1.16 -0.58 -0.46 3.39 > 1253.317 > 329.1 > 2 5 10 $$$$