131751962 -OEChem-09042107353D 48 51 0 1 0 0 0 0 0999 V2000 -2.7664 -0.3366 0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 1.6902 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 0.8289 -0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9916 -1.9610 -0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 1.9370 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -2.8891 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 1.3345 2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -0.1067 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 0.2601 -0.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1275 -0.8968 0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2009 1.3264 -0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6803 -1.4079 0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8158 0.6808 -0.4628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4775 -2.4552 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 1.3000 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 0.4810 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3943 0.3002 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 0.7095 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 1.4883 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 0.0503 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 1.0860 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -0.5448 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -0.2897 -2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.7059 -2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 0.1798 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.9758 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -0.2528 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 -0.8308 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 -0.1206 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 -0.5727 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 2.1294 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 -1.8650 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 0.2311 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 -3.3211 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -2.0269 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6240 1.5661 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 -2.2640 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 1.2973 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.5788 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 1.9504 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -3.5506 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 -0.4347 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -1.1607 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 0.6182 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -1.4321 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 -1.1706 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 1.7540 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 0.3129 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 11 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 47 1 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 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 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 M END > 131751962 > 0.8 > 3 193 171 173 18 114 273 73 67 138 108 178 226 209 88 183 148 141 260 161 256 248 181 266 77 61 170 195 184 11 42 198 39 185 80 254 106 34 131 52 230 257 225 5 269 56 143 180 130 113 277 255 25 197 43 78 91 199 243 238 27 128 127 261 94 153 55 208 206 101 12 116 21 24 204 278 100 92 240 177 37 207 68 176 221 90 258 122 174 241 83 182 271 46 163 192 38 259 50 157 253 146 246 201 210 276 59 81 69 249 272 211 53 220 215 71 179 7 125 17 75 93 262 119 1 232 76 33 104 169 63 49 23 65 250 115 26 137 123 48 156 133 70 194 8 217 28 112 120 268 172 57 51 135 126 166 191 252 160 145 84 2 165 132 247 167 227 99 105 10 213 97 58 85 202 164 140 60 275 15 190 87 109 44 151 214 168 35 196 102 229 189 62 231 4 154 235 22 29 244 219 96 111 72 110 89 82 95 45 36 218 66 264 234 263 155 6 224 86 187 205 223 20 118 150 134 30 233 186 245 40 175 149 147 228 14 265 16 79 13 31 117 98 41 9 274 216 121 32 19 267 64 74 162 103 200 47 124 152 159 270 142 139 188 239 212 242 236 144 251 203 54 136 158 107 237 129 222 > 37 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.08 18 -0.15 19 -0.15 2 -0.36 21 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 5 -0.68 6 -0.68 7 -0.53 8 -0.53 9 0.28 > 4.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 12 13 rings 6 15 16 17 18 19 21 rings 6 16 17 20 22 23 24 rings 6 20 22 25 26 27 28 rings > 28 > 0 > 5 > 0 > 0 > 0 > 1 > 32 > 07DA601A00000003 > 103.1351 > 81.316 > 10 15 17917417740902893864 10693767 8 15719661100975772464 11045977 3 18342453764091604568 11545043 162 18413671322830050313 11796584 16 18260834804038083042 11828532 37 18120095241762625811 12236239 1 16950284005026379237 12516196 113 17346596365582829745 12616971 3 16732709337129076316 12788726 201 17096078087624524229 13402501 40 18272934920653237231 13782708 43 18272089404732827431 14251751 18 18335706082400999866 14294032 229 17750786655246595093 14386348 63 18131074822277681319 14849402 71 14979376496020039234 15183329 4 16950284005163789086 15788980 27 17458349636592613933 17349148 13 16805611343639651420 17857418 61 17748827414664311686 18785283 64 17773869973467569664 200 152 16226051063609696604 20511986 3 17168135771645008580 21033648 29 17417518134292440201 21521239 73 15791733022644862440 21623969 137 17418374688426181932 21781051 124 17918002672694440254 22224240 67 16630513051795796846 22393880 68 13045949044174886928 23559900 14 18336263552340375717 23572383 38 18201728339972844343 29717793 49 16660364745203083598 3004659 81 17894918433915165438 3383291 50 18409731807386956155 3459 83 16370722621817459986 397830 11 18267573771229611912 4015057 19 17916853729723876257 4073 2 18131075887403450145 4340502 62 18341323419405293846 439807 62 16878799343248229171 463206 1 17095526214380657730 465052 167 18131349705228646180 5085150 59 18335135384596147531 5326457 24 17604143727912211578 559249 180 17821443561089295011 5718773 13 18199463445663820607 574716 61 16081376322662147567 57816373 69 17823970144695600074 602551 16 18334296478492353106 7471813 234 16950286200277187124 7495541 125 18412545431492387492 > 529.27 15.95 1.95 1.89 1.64 0.75 -0.17 4.41 1.67 2.81 0.81 -2.32 0.29 1.94 > 1169.469 > 281.5 > 2 5 10 $$$$