| 9885023 |
| -OEChem-10052115143D |
|
|
| 43 45 0 1 0 0 0 0 0999 V2000 |
| -0.3777 -1.1816 0.1943 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0862 -1.9173 -1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3825 -1.8526 1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8470 -0.3197 -0.0002 N 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.8594 0.5593 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9217 -0.0497 -0.3867 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9424 -0.6348 0.9728 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -2.2512 -0.0262 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9814 0.4958 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8689 1.3641 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3701 1.3997 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5603 -2.0085 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7671 0.1608 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1448 0.0684 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1731 1.3742 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9338 1.2313 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7647 -1.1390 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9559 2.5207 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3308 2.4531 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3044 1.1067 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1351 -1.1421 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0958 -2.4624 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4855 -0.6651 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9121 -0.8005 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3574 -0.0071 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6154 0.2865 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5086 1.4643 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7273 1.7528 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3469 2.0609 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6551 2.4413 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9114 1.1020 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7804 0.8953 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8081 -2.8024 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3206 -2.2369 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0379 -2.0681 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8689 1.5012 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4991 3.4656 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9276 3.3571 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9688 1.9633 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6759 -2.0434 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7797 -2.6472 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8862 -3.2296 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4847 -2.8063 0.3853 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 4 1 0 0 0 0 |
| 1 13 1 0 0 0 0 |
| 4 7 1 0 0 0 0 |
| 4 8 1 0 0 0 0 |
| 5 9 1 0 0 0 0 |
| 5 11 1 0 0 0 0 |
| 5 32 1 0 0 0 0 |
| 6 20 2 0 0 0 0 |
| 6 21 1 0 0 0 0 |
| 7 9 1 0 0 0 0 |
| 7 12 1 0 0 0 0 |
| 7 23 1 0 0 0 0 |
| 8 10 1 0 0 0 0 |
| 8 24 1 0 0 0 0 |
| 8 25 1 0 0 0 0 |
| 9 26 1 0 0 0 0 |
| 9 27 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 10 28 1 0 0 0 0 |
| 10 29 1 0 0 0 0 |
| 11 30 1 0 0 0 0 |
| 11 31 1 0 0 0 0 |
| 12 33 1 0 0 0 0 |
| 12 34 1 0 0 0 0 |
| 12 35 1 0 0 0 0 |
| 13 14 1 0 0 0 0 |
| 13 15 2 0 0 0 0 |
| 14 16 2 0 0 0 0 |
| 14 17 1 0 0 0 0 |
| 15 18 1 0 0 0 0 |
| 15 36 1 0 0 0 0 |
| 16 19 1 0 0 0 0 |
| 16 20 1 0 0 0 0 |
| 17 21 2 0 0 0 0 |
| 17 22 1 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 18 37 1 0 0 0 0 |
| 19 38 1 0 0 0 0 |
| 20 39 1 0 0 0 0 |
| 21 40 1 0 0 0 0 |
| 22 41 1 0 0 0 0 |
| 22 42 1 0 0 0 0 |
| 22 43 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 9885023 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.6 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 6 |
| 4 |
| 3 |
| 13 |
| 12 |
| 5 |
| 9 |
| 2 |
| 14 |
| 1 |
| 8 |
| 7 |
| 10 |
| 11 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 24 |
| 1 1.45 |
| 11 0.27 |
| 13 -0.01 |
| 15 -0.15 |
| 17 -0.14 |
| 18 -0.15 |
| 19 -0.15 |
| 2 -0.65 |
| 20 0.16 |
| 21 0.16 |
| 22 0.14 |
| 3 -0.65 |
| 32 0.36 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.85 |
| 40 0.15 |
| 5 -0.9 |
| 6 -0.62 |
| 7 0.36 |
| 8 0.36 |
| 9 0.27 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 3.4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 8 |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 5 cation |
| 1 5 donor |
| 1 6 acceptor |
| 6 13 14 15 16 18 19 rings |
| 6 6 14 16 17 20 21 rings |
| 7 4 5 7 8 9 10 11 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 22 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 1 |
|
|
| > <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> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0096D55F00000006 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 89.9793 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 40.641 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10165383 225 17823136731470426821 |
| 10366900 7 17967812799135712571 |
| 104564 63 17986114002497016784 |
| 10498660 4 17531231851814768421 |
| 10906281 52 18342190964107463456 |
| 10967382 1 18342745135042054762 |
| 11471102 20 18342176661349266552 |
| 11578080 2 14131353959542122460 |
| 11595378 159 15792004546214178773 |
| 12236239 1 17060619984468723225 |
| 12403259 415 18338237179753714104 |
| 12553582 1 18201440251320828204 |
| 12623949 98 17910704242646897935 |
| 13134695 92 17775562048563273912 |
| 13140716 1 18198336454639319920 |
| 13402501 40 18334295357801560909 |
| 13464514 151 18192705649108358133 |
| 13583140 156 18410294731100678767 |
| 14251757 17 18335701577038133833 |
| 14341114 328 13695874688132305573 |
| 14790565 3 18270414896412443184 |
| 15099037 51 18342177769519342374 |
| 15196674 1 18340773731820122818 |
| 15219456 202 18408041818631533143 |
| 1601671 61 18411704270589389000 |
| 16945 1 18343293778185061016 |
| 17349148 13 16271923822512554797 |
| 18186145 218 18409728469347137952 |
| 18219364 16 18411421747471619379 |
| 200 152 17632295657408972208 |
| 20645477 70 18202566155100840302 |
| 21033648 29 18187354425006260237 |
| 221357 26 18340759356797289525 |
| 22289505 5 18339354150386631740 |
| 23175994 123 18341621364790131614 |
| 23184049 59 18131074844142862158 |
| 23493267 7 17967527978368668976 |
| 23557571 272 17967537900022645231 |
| 23559900 14 18409449155535750482 |
| 238 59 17976780330082966813 |
| 25 1 18409722954656602540 |
| 2748010 2 18125160691656910720 |
| 3286 77 18268154326021636571 |
| 3323516 105 18408606967544861147 |
| 34934 24 18343013437470048168 |
| 350125 39 18196938979323405415 |
| 3524813 1 18188203213395928645 |
| 4072396 5 18339346497493193754 |
| 495365 180 18059280063427846616 |
| 5104073 3 18411420652371127666 |
| 59755656 215 18335420192751816291 |
| 602551 16 16878234154867123547 |
| 6287921 2 17899703649963666725 |
| 7399639 24 17476075104125378800 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 429.92 |
| 9.05 |
| 2.57 |
| 1.2 |
| 1.72 |
| 0.01 |
| 0.14 |
| 1.16 |
| 1.18 |
| -0.85 |
| -0.24 |
| 1.12 |
| 0.04 |
| 1.41 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 908.199 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 240.6 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
