131751161 -OEChem-09042103403D 52 53 0 1 0 0 0 0 0999 V2000 3.7886 -0.9069 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 -0.2724 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -3.0916 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 0.4265 1.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -1.2128 0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0911 -1.0534 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -0.2405 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8992 0.0090 0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1660 -2.5016 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 1.0509 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 1.4522 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 -2.2575 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 2.2995 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 3.4416 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 3.6160 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 2.2917 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 1.8185 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -3.7201 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -0.3875 -0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2526 -0.0144 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 2.6546 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -1.4964 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 0.8668 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -2.7724 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.1642 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -2.0076 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -0.8983 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -0.0775 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -0.1556 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.9451 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 3.2518 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 4.3762 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 4.0793 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 4.3157 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 1.9274 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 1.3247 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 2.8928 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 1.5107 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -3.9257 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -4.5555 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -0.7409 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 3.0661 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.8031 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 3.4116 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 -1.7284 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 -1.1533 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 1.2581 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 1.6602 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3101 0.6561 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 -3.1414 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 -3.5539 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -2.6144 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 13 2 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 131751161 > 0.8 > 1 253 229 126 213 107 278 143 218 78 250 270 150 201 87 82 265 279 62 84 190 243 27 173 140 101 208 257 195 49 224 244 177 186 236 192 58 131 205 262 119 135 249 200 152 274 99 264 231 118 275 172 63 95 276 272 124 127 240 269 51 164 187 14 86 251 219 171 199 92 233 136 203 159 85 113 258 60 167 277 133 155 225 148 163 230 96 97 73 26 5 81 242 66 141 18 184 202 247 214 45 114 185 110 146 232 52 210 12 42 241 178 122 121 263 156 20 149 165 89 273 77 142 145 25 227 169 191 235 161 206 137 15 176 271 207 245 37 69 246 36 255 70 56 39 226 55 183 221 106 151 71 211 204 40 123 67 237 28 153 194 267 170 21 108 38 61 209 196 90 220 33 8 30 212 68 76 74 147 16 168 64 34 166 31 215 260 44 129 179 259 22 79 239 32 91 252 23 157 59 88 154 261 180 109 138 93 57 228 102 254 188 120 9 10 181 162 125 175 3 53 182 13 268 29 132 11 217 41 130 234 17 223 134 105 256 115 19 139 6 116 248 48 266 216 104 65 158 222 238 144 47 83 189 197 174 111 7 117 103 193 72 46 2 128 50 198 24 100 94 54 160 43 75 98 112 35 4 80 > 24 1 -0.43 10 -0.29 11 -0.28 12 0.71 13 -0.28 14 0.14 15 0.14 16 -0.29 17 0.14 18 -0.3 19 0.06 2 -0.43 20 0.66 21 0.14 3 -0.57 30 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 5 0.14 7 0.42 8 0.42 9 -0.12 > 5 > 5 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 5 7 9 12 rings > 24 > 0 > 4 > 2 > 0 > 0 > 1 > 1 > 07DA5CF900000001 > 51.0858 > 25.372 > 10064457 181 17834956755835579756 10165383 225 18047758379902157004 10411042 1 18268146461884120810 10493431 412 17836359724209476304 1100329 8 18268425914394893578 11578080 2 17967521360003713389 12107183 9 18198352745619501273 12403259 226 18334288730297771102 12553582 1 18196950884614118731 12592029 89 18196093476356307089 12788726 201 17973724666778294643 13009979 54 17774455883708883642 13140716 1 18266168608159192282 13533116 47 18339926017435749971 13583140 156 18198619020675198525 138480 1 18412260623446708992 14787075 74 18260839150877308970 14790565 3 17904486559867489020 14866123 147 17692250742703670121 14955137 171 18342174449884597546 15042514 8 17763743187722729354 15927050 60 17981886660077959062 17492 89 18338797931296166803 19591789 44 17906176505202070494 20645477 70 18261387879750563761 21041028 32 18269830918124462988 21285901 2 17749658675852270669 221490 88 18408888472887341555 23419403 2 18189876674124828693 23557571 272 17981887441440584958 23559900 14 18411692176040598563 31174 14 18410003351733814972 3421961 26 18412259545124879809 350125 39 18409164433395088988 4015057 19 18339909477632588261 5104073 3 18411986892828686211 5309563 4 18341046311587799679 59682541 52 18267279033805095013 59755656 215 18192996148206632903 6443956 14 18410292493095461965 70251023 43 18263083232054437083 7471813 234 18200301139540961669 9709674 26 18261957465893051611 > 470.43 9.4 4.76 1.04 12.97 0.67 -0.2 4.82 0.23 -5.16 0.41 0.07 -0.66 0.29 > 960.69 > 272.1 > 2 5 10 $$$$