| 10113978 |
| -OEChem-10052115113D |
|
|
| 54 57 0 0 0 0 0 0 0999 V2000 |
| 4.1848 -2.5656 -0.3934 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0881 -2.5884 -1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4000 -3.3187 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5720 -0.9547 -0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0158 0.0966 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4120 -1.0290 -1.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0284 2.4404 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0327 1.2590 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9978 3.5567 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5896 -3.0141 1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1109 -0.3149 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4744 -0.6355 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4501 -0.5298 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4275 -0.0620 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0807 -0.5121 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4981 0.1294 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1049 0.2430 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6038 -0.3842 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3161 1.2732 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6234 -0.8967 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7980 -1.3189 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9002 -0.5518 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9653 1.4638 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2507 -1.1505 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6696 0.0971 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2229 0.7866 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2691 1.7802 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6166 2.4175 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0681 2.3745 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9448 -1.5910 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3502 3.4998 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5598 -0.7400 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9889 0.3658 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5150 0.5841 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2947 0.3790 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1501 -1.3289 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2990 -0.0872 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4864 -0.4717 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5846 -1.5596 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2202 -2.1926 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0936 -1.4758 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8500 -1.9609 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6198 -1.0241 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7004 -0.1979 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2130 1.0738 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5400 2.8187 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3971 3.3772 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1494 2.4055 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5853 -2.3898 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3445 -1.9825 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8010 -1.1553 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8539 4.4148 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5771 -3.1599 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1578 -3.6595 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 2 0 0 0 0 |
| 1 3 2 0 0 0 0 |
| 1 10 1 0 0 0 0 |
| 1 20 1 0 0 0 0 |
| 4 6 1 0 0 0 0 |
| 4 13 1 0 0 0 0 |
| 4 21 1 0 0 0 0 |
| 5 14 1 0 0 0 0 |
| 5 19 1 0 0 0 0 |
| 5 24 1 0 0 0 0 |
| 6 12 2 0 0 0 0 |
| 7 23 1 0 0 0 0 |
| 7 28 1 0 0 0 0 |
| 7 47 1 0 0 0 0 |
| 8 19 2 0 0 0 0 |
| 8 28 1 0 0 0 0 |
| 9 28 2 0 0 0 0 |
| 9 31 1 0 0 0 0 |
| 10 53 1 0 0 0 0 |
| 10 54 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 13 2 0 0 0 0 |
| 11 16 1 0 0 0 0 |
| 12 15 1 0 0 0 0 |
| 13 18 1 0 0 0 0 |
| 14 15 2 0 0 0 0 |
| 14 17 1 0 0 0 0 |
| 15 32 1 0 0 0 0 |
| 16 17 2 0 0 0 0 |
| 16 33 1 0 0 0 0 |
| 17 34 1 0 0 0 0 |
| 18 35 1 0 0 0 0 |
| 18 36 1 0 0 0 0 |
| 18 37 1 0 0 0 0 |
| 19 29 1 0 0 0 0 |
| 20 22 2 0 0 0 0 |
| 20 25 1 0 0 0 0 |
| 21 38 1 0 0 0 0 |
| 21 39 1 0 0 0 0 |
| 21 40 1 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 22 30 1 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 27 1 0 0 0 0 |
| 24 41 1 0 0 0 0 |
| 24 42 1 0 0 0 0 |
| 24 43 1 0 0 0 0 |
| 25 44 1 0 0 0 0 |
| 26 27 2 0 0 0 0 |
| 26 45 1 0 0 0 0 |
| 27 46 1 0 0 0 0 |
| 29 31 2 0 0 0 0 |
| 29 48 1 0 0 0 0 |
| 30 49 1 0 0 0 0 |
| 30 50 1 0 0 0 0 |
| 30 51 1 0 0 0 0 |
| 31 52 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 10113978 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 493 |
| 66 |
| 518 |
| 98 |
| 128 |
| 174 |
| 351 |
| 68 |
| 9 |
| 31 |
| 237 |
| 240 |
| 151 |
| 497 |
| 320 |
| 203 |
| 137 |
| 452 |
| 438 |
| 403 |
| 49 |
| 419 |
| 342 |
| 129 |
| 395 |
| 150 |
| 424 |
| 231 |
| 193 |
| 161 |
| 13 |
| 297 |
| 29 |
| 279 |
| 103 |
| 207 |
| 15 |
| 268 |
| 281 |
| 318 |
| 482 |
| 148 |
| 426 |
| 319 |
| 146 |
| 90 |
| 32 |
| 93 |
| 97 |
| 200 |
| 373 |
| 140 |
| 514 |
| 52 |
| 428 |
| 332 |
| 382 |
| 411 |
| 210 |
| 40 |
| 88 |
| 87 |
| 20 |
| 145 |
| 308 |
| 170 |
| 519 |
| 390 |
| 475 |
| 74 |
| 115 |
| 65 |
| 236 |
| 14 |
| 430 |
| 23 |
| 75 |
| 184 |
| 496 |
| 114 |
| 12 |
| 25 |
| 83 |
| 380 |
| 144 |
| 270 |
| 69 |
| 388 |
| 406 |
| 82 |
| 500 |
| 8 |
| 239 |
| 330 |
| 48 |
| 348 |
| 398 |
| 510 |
| 89 |
| 280 |
| 326 |
| 217 |
| 227 |
| 276 |
| 109 |
| 108 |
| 364 |
| 178 |
| 274 |
| 91 |
| 55 |
| 34 |
| 306 |
| 92 |
| 361 |
| 253 |
| 269 |
| 81 |
| 366 |
| 389 |
| 304 |
| 349 |
| 295 |
| 431 |
| 107 |
| 62 |
| 149 |
| 61 |
| 11 |
| 323 |
| 463 |
| 7 |
| 271 |
| 185 |
| 19 |
| 272 |
| 286 |
| 449 |
| 501 |
| 154 |
| 118 |
| 51 |
| 44 |
| 99 |
| 456 |
| 345 |
| 464 |
| 36 |
| 172 |
| 63 |
| 353 |
| 325 |
| 168 |
| 171 |
| 86 |
| 469 |
| 1 |
| 70 |
| 30 |
| 37 |
| 244 |
| 45 |
| 208 |
| 336 |
| 448 |
| 10 |
| 339 |
| 133 |
| 56 |
| 257 |
| 43 |
| 77 |
| 101 |
| 302 |
| 190 |
| 41 |
| 33 |
| 3 |
| 233 |
| 124 |
| 212 |
| 488 |
| 162 |
| 425 |
| 26 |
| 21 |
| 368 |
| 80 |
| 355 |
| 189 |
| 4 |
| 64 |
| 127 |
| 260 |
| 38 |
| 60 |
| 22 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 41 |
| 1 1.45 |
| 10 -0.98 |
| 12 0.29 |
| 13 -0.33 |
| 14 0.1 |
| 15 -0.15 |
| 16 -0.15 |
| 17 -0.15 |
| 18 0.18 |
| 19 0.41 |
| 2 -0.65 |
| 20 -0.01 |
| 21 0.26 |
| 22 -0.14 |
| 23 0.1 |
| 24 0.37 |
| 25 -0.15 |
| 26 -0.15 |
| 27 -0.15 |
| 28 0.72 |
| 29 -0.15 |
| 3 -0.65 |
| 30 0.14 |
| 31 0.16 |
| 32 0.15 |
| 33 0.15 |
| 34 0.15 |
| 4 0.31 |
| 44 0.15 |
| 45 0.15 |
| 46 0.15 |
| 47 0.4 |
| 48 0.15 |
| 5 -0.57 |
| 52 0.15 |
| 53 0.42 |
| 54 0.42 |
| 6 -0.71 |
| 7 -0.6 |
| 8 -0.62 |
| 9 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 5 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 10 |
| 1 10 donor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 6 acceptor |
| 1 7 donor |
| 4 7 8 9 28 cation |
| 5 4 6 11 12 13 rings |
| 6 11 12 14 15 16 17 rings |
| 6 20 22 23 25 26 27 rings |
| 6 8 9 19 28 29 31 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 31 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 009A53BA00000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 107.7916 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 50.896 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 13542465379727435952 |
| 10693767 8 18339632417371230583 |
| 11211813 128 18341329995575548802 |
| 11409948 41 18270945913537142567 |
| 12166972 35 18272652406890930025 |
| 12202916 173 18333445444288769306 |
| 12236239 1 18060142076670944577 |
| 12422481 6 17915750785915661733 |
| 12596602 18 17060342929076651304 |
| 12623949 98 17987809497341575310 |
| 12760667 363 18334858303143679296 |
| 13150687 139 17971780959251801068 |
| 13533116 47 18272090517334994488 |
| 1361 2 18413390938564581746 |
| 13685833 64 18261112993295967801 |
| 13692114 37 17480315474236027329 |
| 13782708 43 17314243335595339459 |
| 13947947 19 18340210799663964006 |
| 13989917 61 18337959003344178290 |
| 14347332 77 18412825759733903013 |
| 1454969 45 18337677512089237052 |
| 14681490 219 18334571326329608569 |
| 14725015 67 18261665992458887722 |
| 14784336 7 17987232412381594841 |
| 14840074 17 18272932739126037550 |
| 15119646 104 18343303673489212583 |
| 15183329 4 18410855495031362301 |
| 15419008 47 17530961384939432013 |
| 15510800 12 18113908147560489874 |
| 17492 89 18194117405317645010 |
| 17852330 134 18263905676528410709 |
| 17857418 61 18202003243881063681 |
| 19301679 30 18409456860190381377 |
| 20511986 3 17917702534913618309 |
| 20554085 129 15195573368848004663 |
| 20721686 56 18335425651581468314 |
| 21197605 99 18413387644888836886 |
| 21279426 13 18187358775744639493 |
| 21315764 119 14996279193673626554 |
| 21365058 113 16878228649104692157 |
| 21682296 61 18408044000738702561 |
| 22224240 67 18201152269975573384 |
| 23559900 14 18262517138738758673 |
| 23569914 152 17542187222813311895 |
| 23569943 247 18338231575090925435 |
| 24771750 20 17174355876217040501 |
| 3004659 81 17749106703961935684 |
| 345986 75 18131351865091138912 |
| 34797466 226 16226338121932998885 |
| 3633792 109 18411131429953792087 |
| 394071 54 18412271657169973114 |
| 397830 11 11887377158461457447 |
| 4046055 4 18040999496937137324 |
| 46194498 28 17386002918594974620 |
| 463206 1 18338796835825921998 |
| 50009960 94 17679846138867477354 |
| 513202 73 18335702702773629349 |
| 5326457 24 18201718504930019199 |
| 6004065 56 18339358690082453105 |
| 6299153 45 18270974457921251585 |
| 9555976 147 16987731086562378747 |
| 9980921 52 17987497244112815815 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 595.21 |
| 20.59 |
| 3.48 |
| 1.26 |
| 15.79 |
| 1.09 |
| -0.16 |
| -12.41 |
| -0.87 |
| -5.74 |
| 1.01 |
| 2 |
| -0.37 |
| -0.57 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1286.801 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 331.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
