60167840 -OEChem-04192419413D 62 65 0 1 0 0 0 0 0999 V2000 -1.6751 -2.9969 0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -0.7979 0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -0.0461 -1.4449 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 0.2988 -1.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -2.8008 1.4018 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3542 2.1856 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 2.4230 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -2.1019 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 1.4242 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -2.0065 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -4.1614 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 0.1220 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 2.3200 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 3.1047 -2.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 3.6773 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.8528 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -2.6975 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -2.3072 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 1.6798 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.7949 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -0.1993 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -2.0438 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 3.9329 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 2.9340 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -1.2778 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -0.1167 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -3.6402 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 0.7425 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -0.3030 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 1.3802 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 1.1268 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 1.7929 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -2.2019 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 1.1651 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -3.7778 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -4.8818 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -4.0562 2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -4.5967 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 3.3608 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.9571 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 1.7424 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 4.1603 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 2.9973 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 2.8471 -3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 4.4716 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -0.3726 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -3.6705 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 0.9127 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 0.7817 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -2.5557 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 4.9093 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 3.1331 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 -1.4058 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -3.6872 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -3.8571 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -4.4268 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 0.9223 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -0.9325 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 2.0480 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 1.5114 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 1.4991 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5312 2.8810 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 19 2 0 0 0 0 10 18 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 47 1 0 0 0 0 18 25 2 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60167840 > 0.8 > 4 181 24 215 165 118 294 296 146 76 288 150 61 92 64 223 198 248 220 284 116 197 193 93 196 129 277 96 95 100 207 141 291 236 142 123 56 139 157 91 261 268 271 90 179 267 254 285 301 25 133 98 224 55 200 209 257 260 302 164 226 113 250 237 103 33 214 208 203 131 177 245 159 216 138 145 49 155 57 275 185 63 218 39 66 158 281 122 274 128 273 140 22 109 286 255 233 299 173 210 149 238 117 229 292 45 102 60 297 170 243 160 283 228 279 206 192 272 105 290 20 195 14 234 36 186 99 112 163 53 44 293 89 29 51 152 289 106 21 108 287 225 280 144 13 151 221 94 276 235 256 8 153 269 246 169 43 240 187 148 101 68 125 137 298 167 58 40 7 190 85 213 278 111 79 75 38 242 119 231 168 26 201 303 259 72 115 35 9 12 88 174 16 82 241 205 180 199 251 65 47 263 183 266 295 83 188 282 42 147 34 121 194 252 110 23 17 219 156 15 54 175 132 191 73 28 97 107 32 52 143 265 130 18 204 78 50 114 81 184 300 212 80 134 27 127 41 104 253 189 154 1 84 126 258 262 222 86 249 232 48 87 67 120 71 19 176 10 247 31 227 211 264 77 217 171 59 74 182 124 46 178 166 270 239 11 172 62 30 136 2 244 3 70 69 230 162 202 6 135 37 161 5 > 39 1 -0.87 10 0.41 12 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 27 0.14 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.17 32 0.14 35 0.4 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 0.14 7 -0.14 8 -0.14 > 6 > 9 1 1 donor 1 4 acceptor 3 1 2 10 cation 3 2 3 12 cation 3 6 13 14 hydrophobe 6 2 3 10 12 18 25 rings 6 4 26 28 29 30 31 rings 6 7 9 15 19 23 24 rings 6 8 16 17 20 21 22 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039616A000000004 > 111.0154 > 45.815 > 10291535 26 18262523718417789290 10670039 82 18335980943887275254 10764073 3 11138798658837276997 10871710 139 18335412444593508045 11049842 53 17698989704962934443 11115154 58 17984685969775864287 11211813 163 18342465803554828894 11578080 2 16701479870185305397 12788726 201 18339068371836866211 13383668 90 17560250244336289558 13583140 156 16671342029161934411 14068700 675 18197487644373589895 14114211 80 17772482187987590081 14251764 75 17982461403548105465 14279260 333 17558557911858615958 14347329 18 18411136961813790688 14395042 70 16337258784042949337 14713325 29 18263373627826291522 14765038 42 18340783541309876840 14840074 17 17895204267914961941 15021287 119 17170653516546046970 151778 21 17766559045591307545 15183329 4 18259700091644345454 15575132 122 18041273271189654677 15968369 153 18195546993091571672 16067690 210 16773239466091474816 16991981 162 17703793565985128953 19319366 153 18191871119777433059 20642791 239 17970884835240916879 21033650 10 18343024415206484314 21120745 212 18272646896563218775 22907989 373 18055042430029874877 312425 83 17987806198348093654 354706 132 18410577280436924588 3610482 184 18335998523035567124 437795 83 18198069282210510796 469060 322 15864363483842649659 50677037 204 18115309011764869524 508706 21 18339080501388856768 5171179 24 17844803896591632576 5252454 2 18268142054999541433 5283173 99 18272936046693914944 531348 171 18201723946907161126 563151 74 15213284319106556848 57527585 103 16664308912012559537 6034566 193 18194959639746170421 7288768 16 18041009401315435211 > 638.62 13.05 5.41 2.06 26.82 0.66 0.35 -8.9 3.17 -6.74 -0.88 -1.67 0.33 -2.97 > 1391.042 > 346.2 > 2 5 10 $$$$