46046056 -OEChem-04242404023D 54 56 0 0 0 0 0 0 0999 V2000 3.6740 2.5429 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 0.3600 2.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 0.8163 -0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 1.6823 0.8182 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -1.4699 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.1785 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 1.2411 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 2.0597 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 -1.4701 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.4072 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 1.1624 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 1.7291 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 2.4979 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 1.5717 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 2.1382 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 0.5614 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -2.2659 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -1.8741 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 1.3883 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 0.8545 -3.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 0.7845 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -3.4657 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -3.0738 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -3.8696 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -0.2062 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 0.2095 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -0.7325 -2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -2.3578 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -2.0429 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -0.3954 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.2577 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 0.8165 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 1.7745 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 2.8800 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 3.3532 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 1.5090 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.5081 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -0.5013 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 0.7547 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -1.9619 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 -1.2955 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 1.8905 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.7007 -3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 0.1964 -3.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 2.5487 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 0.2592 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9886 1.3895 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -4.0855 2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -3.3913 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -4.8043 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 1.2343 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.4461 -3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -3.3656 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 -2.7938 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 45 1 0 0 0 0 5 25 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 46046056 > 1 > 1 172 198 76 148 25 252 191 67 220 150 62 181 129 271 141 295 195 268 287 229 290 297 74 305 103 225 183 202 217 34 222 208 118 304 123 263 170 264 147 315 106 258 50 134 316 132 158 286 41 241 156 189 18 214 70 308 249 173 239 168 161 228 288 136 294 72 54 310 46 93 176 157 135 293 27 100 43 281 112 111 128 119 59 226 307 73 20 140 311 167 165 278 267 26 61 178 266 280 240 166 131 107 196 110 284 232 91 224 314 116 192 273 96 55 187 182 234 151 269 203 31 19 213 309 215 99 207 216 33 98 164 121 35 298 92 209 180 223 254 247 257 255 152 47 303 130 218 79 193 171 57 188 302 40 138 65 144 282 243 87 251 108 238 211 296 4 163 204 124 146 272 253 185 32 291 301 126 177 300 28 56 90 292 86 289 312 94 69 45 71 197 39 153 77 139 105 125 233 259 274 5 127 137 256 275 276 169 143 68 246 49 101 313 122 81 36 245 279 88 83 221 248 142 37 10 199 113 237 149 109 23 80 114 227 235 260 6 250 82 155 236 231 206 190 52 154 175 277 270 7 200 179 42 160 133 261 89 95 48 58 145 64 285 184 205 66 115 265 244 201 102 159 120 104 117 283 16 306 21 186 162 38 29 84 299 262 2 242 8 24 14 85 210 97 230 44 51 63 194 3 60 15 174 212 22 17 75 30 78 13 219 53 11 9 12 > 42 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.2 14 -0.15 15 -0.15 16 0.06 17 -0.15 18 -0.15 19 0.57 2 -0.57 21 0.44 22 -0.15 23 -0.15 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.48 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.73 40 0.15 41 0.15 45 0.37 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.44 7 0.12 8 -0.14 9 -0.14 > 10 > 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 4 donor 1 5 acceptor 6 5 25 26 27 28 29 rings 6 7 8 11 12 14 15 rings 6 9 17 18 22 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02BE9B6800000001 > 86.6206 > 40.597 > 10074138 170 15322731102627014633 10319688 77 17101977925438243410 10928967 22 18129937988038587919 11069576 57 18336820875823452642 11135609 149 17025417908567090858 11135926 11 18041576783822597152 11377469 6 18129404699161332329 11578080 2 14418143915806203750 11796584 16 17846777386761423009 12655364 74 14278846985109698926 13257819 101 15936986257095923420 13383661 66 17344368862399781591 14251757 17 16443346429904624323 14480069 147 18335984251091909907 14508693 111 17844504769178054351 14705955 166 14116691826262738691 14950920 106 12103560909784708077 15001296 14 17773017860645775911 15250474 111 18341044134439807169 15537594 2 18271822211038957449 16989713 51 16965471276465656618 17138139 8 18200594812446183046 20775530 9 18051120398322391482 21054139 6 18412548725853330380 21315759 227 18262512719286392043 21315764 371 17988920076672408872 21927370 108 12750142926720481284 22393880 68 18130793368960806553 235170 7 17313106371483301003 24941158 1 16878226359829086910 312425 83 17604696786450214909 3882209 13 16086963774741146026 46194498 28 17096093622721030825 463206 1 18343014498100448859 474144 1 18412256212468161151 550186 83 18060131059478528852 6700243 42 13771074660848898865 6823239 73 16845576396280093604 > 570.12 12.48 4.05 3 10.37 3.25 -1.74 2.32 -8.23 -1.94 1.41 -1.07 -0.19 -5.21 > 1211.398 > 315.2 > 2 5 10 $$$$