| 11617559 |
| -OEChem-10052115113D |
|
|
| 49 51 0 0 0 0 0 0 0999 V2000 |
| -1.7216 0.6774 0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6390 -1.8006 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8560 -0.5420 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9758 -1.1417 0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1323 1.2621 0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4200 -2.1978 -0.7548 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5069 -0.0733 2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1056 0.4207 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4806 0.3328 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3634 -0.7411 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5716 0.1956 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4595 0.5838 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5617 1.6644 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0772 -0.6593 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2755 1.7461 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6700 1.4332 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0405 0.9106 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0051 -1.0154 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1567 1.3146 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7930 1.4356 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5704 -0.1024 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0753 0.9476 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8527 -0.5904 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6050 -0.0655 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4880 0.0203 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5010 -2.4371 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3362 -1.5780 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6805 1.2363 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5357 -0.4635 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7688 -1.7147 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1290 2.5777 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1322 2.7204 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4610 1.3850 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6011 2.4877 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8719 2.3155 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3908 2.2236 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9919 -0.5207 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6565 1.3600 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2024 -1.3781 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1462 -2.2249 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7622 -3.0660 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8269 -1.7691 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5368 -2.7444 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1351 -3.3278 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9231 0.7714 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8087 -0.9841 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.3451 -1.8354 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4249 -1.2352 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7287 -2.4853 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 12 1 0 0 0 0 |
| 1 16 1 0 0 0 0 |
| 2 14 1 0 0 0 0 |
| 2 26 1 0 0 0 0 |
| 3 24 1 0 0 0 0 |
| 3 27 1 0 0 0 0 |
| 4 18 2 0 0 0 0 |
| 4 25 1 0 0 0 0 |
| 5 19 1 0 0 0 0 |
| 5 25 2 0 0 0 0 |
| 6 18 1 0 0 0 0 |
| 6 40 1 0 0 0 0 |
| 6 41 1 0 0 0 0 |
| 7 25 1 0 0 0 0 |
| 7 45 1 0 0 0 0 |
| 7 46 1 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 10 2 0 0 0 0 |
| 8 13 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 28 1 0 0 0 0 |
| 9 29 1 0 0 0 0 |
| 10 14 1 0 0 0 0 |
| 10 30 1 0 0 0 0 |
| 11 18 1 0 0 0 0 |
| 11 19 2 0 0 0 0 |
| 12 14 2 0 0 0 0 |
| 12 15 1 0 0 0 0 |
| 13 15 2 0 0 0 0 |
| 13 31 1 0 0 0 0 |
| 15 32 1 0 0 0 0 |
| 16 17 1 0 0 0 0 |
| 16 33 1 0 0 0 0 |
| 16 34 1 0 0 0 0 |
| 17 20 2 0 0 0 0 |
| 17 21 1 0 0 0 0 |
| 19 35 1 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 20 36 1 0 0 0 0 |
| 21 23 2 0 0 0 0 |
| 21 37 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 38 1 0 0 0 0 |
| 23 24 1 0 0 0 0 |
| 23 39 1 0 0 0 0 |
| 26 42 1 0 0 0 0 |
| 26 43 1 0 0 0 0 |
| 26 44 1 0 0 0 0 |
| 27 47 1 0 0 0 0 |
| 27 48 1 0 0 0 0 |
| 27 49 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 11617559 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 460 |
| 524 |
| 14 |
| 475 |
| 60 |
| 469 |
| 463 |
| 116 |
| 358 |
| 517 |
| 339 |
| 73 |
| 157 |
| 587 |
| 430 |
| 199 |
| 7 |
| 160 |
| 601 |
| 98 |
| 142 |
| 37 |
| 507 |
| 381 |
| 38 |
| 361 |
| 534 |
| 90 |
| 22 |
| 15 |
| 464 |
| 449 |
| 44 |
| 619 |
| 59 |
| 335 |
| 423 |
| 189 |
| 386 |
| 122 |
| 198 |
| 626 |
| 235 |
| 184 |
| 305 |
| 327 |
| 473 |
| 244 |
| 597 |
| 395 |
| 389 |
| 166 |
| 334 |
| 265 |
| 281 |
| 440 |
| 219 |
| 613 |
| 2 |
| 390 |
| 33 |
| 341 |
| 323 |
| 480 |
| 156 |
| 450 |
| 575 |
| 88 |
| 84 |
| 523 |
| 336 |
| 492 |
| 308 |
| 188 |
| 293 |
| 621 |
| 444 |
| 132 |
| 92 |
| 165 |
| 40 |
| 186 |
| 200 |
| 30 |
| 627 |
| 261 |
| 171 |
| 321 |
| 3 |
| 129 |
| 205 |
| 422 |
| 202 |
| 273 |
| 190 |
| 25 |
| 49 |
| 284 |
| 253 |
| 152 |
| 625 |
| 251 |
| 182 |
| 622 |
| 298 |
| 51 |
| 106 |
| 438 |
| 187 |
| 148 |
| 399 |
| 586 |
| 465 |
| 168 |
| 5 |
| 352 |
| 87 |
| 593 |
| 180 |
| 312 |
| 491 |
| 109 |
| 291 |
| 416 |
| 54 |
| 208 |
| 35 |
| 103 |
| 154 |
| 11 |
| 136 |
| 45 |
| 58 |
| 76 |
| 36 |
| 61 |
| 31 |
| 536 |
| 48 |
| 496 |
| 127 |
| 66 |
| 203 |
| 113 |
| 32 |
| 47 |
| 20 |
| 28 |
| 4 |
| 12 |
| 197 |
| 13 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 39 |
| 1 -0.36 |
| 10 -0.15 |
| 11 -0.14 |
| 12 0.08 |
| 13 -0.15 |
| 14 0.08 |
| 15 -0.15 |
| 16 0.42 |
| 17 -0.14 |
| 18 0.41 |
| 19 0.16 |
| 2 -0.36 |
| 20 -0.15 |
| 21 -0.15 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.08 |
| 25 0.72 |
| 26 0.28 |
| 27 0.28 |
| 3 -0.36 |
| 30 0.15 |
| 31 0.15 |
| 32 0.15 |
| 35 0.15 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.62 |
| 40 0.4 |
| 41 0.4 |
| 45 0.4 |
| 46 0.4 |
| 5 -0.62 |
| 6 -0.9 |
| 7 -0.9 |
| 8 -0.14 |
| 9 0.29 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 7 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 9 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 6 donor |
| 1 7 donor |
| 4 4 5 7 25 cation |
| 6 17 20 21 22 23 24 rings |
| 6 4 5 11 18 19 25 rings |
| 6 8 10 12 13 14 15 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 27 |
|
|
| > <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> |
| 9 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 00B1451700000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 113.3472 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 45.675 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 16774079574858268565 |
| 10533779 47 17560806473204507630 |
| 106641 1 18341890814481139536 |
| 11135926 11 18187642497669831535 |
| 11578080 2 17058636589782718130 |
| 11719270 70 18260551108584398771 |
| 11991303 11 15936705864456688435 |
| 12166972 35 14273749464260830085 |
| 12236239 1 18202009794160007173 |
| 12838862 33 18343292653600059309 |
| 13073987 5 18059296461370298165 |
| 13533116 47 18270123410014197358 |
| 13692114 37 18339077202654253675 |
| 13782708 43 16298682671542347513 |
| 13862211 1 18259989258005202085 |
| 13914758 101 16225760797146076501 |
| 14251764 18 18408324401942031812 |
| 14461889 52 17988927790144080142 |
| 14849402 71 17917429894875274433 |
| 15064981 113 13840529801707312731 |
| 15183329 4 18187092758080667087 |
| 15706992 2 15984822692416481024 |
| 15849732 13 17168141256465958044 |
| 16994733 274 16558755585308392811 |
| 190975 80 18272369789061956233 |
| 20028762 73 18412269423998670863 |
| 2026 5 16660636315526657987 |
| 20567600 234 18343862234497961648 |
| 20567600 75 15285355094008679999 |
| 21130935 74 18059300855433448831 |
| 21521721 280 15195569004707492935 |
| 221357 26 8862944992342097606 |
| 22149856 69 18059031501027923339 |
| 22224240 67 16702302356475243653 |
| 23081809 10 17895489050190564029 |
| 23522609 53 18048917115098079005 |
| 23559900 14 18339660979467492046 |
| 23569917 315 18335428945299950242 |
| 23569943 247 17697060053529583030 |
| 29717793 49 12179849402954272612 |
| 3178227 256 18334870432811435105 |
| 3383291 50 18113902653938999291 |
| 34797466 226 15769783459172091612 |
| 3663271 9 17917715664960763435 |
| 4340502 62 18272367556122048214 |
| 5104073 3 18057890147243492512 |
| 58260988 393 15913058572887065107 |
| 59682541 35 17846213388392356698 |
| 59682541 52 13479129090615151960 |
| 59755656 215 13479127991034881065 |
| 6081469 158 17240480339162285279 |
| 6328613 192 9007051370923324855 |
| 6394761 36 13623524658703869203 |
| 70251023 43 14906801981662595620 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 518.12 |
| 22.32 |
| 1.93 |
| 1.32 |
| 13.51 |
| 0.6 |
| 0.22 |
| 3.91 |
| 7.72 |
| -0.02 |
| 0.09 |
| -1.44 |
| -0.01 |
| -0.61 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1115.596 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 284.1 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
