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Showing structure for BMDB0003318 (4b-Hydroxystanozolol)
53477768 -OEChem-03232313243D 57 61 0 1 0 0 0 0 0999 V2000 -5.6191 1.1157 -0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -1.9887 -1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 0.0057 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 1.2914 0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -0.6523 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1143 -0.9062 -0.1073 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2174 0.5611 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2527 0.3644 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2498 0.1741 -0.2652 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6556 0.4730 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3905 1.8089 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 1.6580 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -1.1196 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5799 -1.7654 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -2.1392 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 -1.0539 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -2.3618 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.4248 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 0.4332 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -1.4111 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3652 0.0515 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 1.0653 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 1.1336 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -0.1373 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 1.9746 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.4554 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -1.1091 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 0.4879 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 2.7006 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 1.9906 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 2.5367 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 1.6974 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.9095 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -2.2625 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -2.5332 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -2.0303 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -3.0358 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -1.3580 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -1.3557 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.6464 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -3.2135 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 2.2746 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 1.7339 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 1.3372 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.3009 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.4122 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -2.1081 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 0.9415 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -0.0437 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -0.8104 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 0.9027 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 0.6328 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 2.1517 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5031 0.9134 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -2.2657 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 3.0547 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -0.7190 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 20 1 0 0 0 0 2 55 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477768 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.28 18 0.18 2 -0.68 20 0.46 23 -0.18 24 -0.33 25 0.14 3 0.3 4 -0.71 54 0.4 55 0.4 56 0.15 57 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 5 3 4 23 24 25 rings 5 5 7 10 14 16 rings 6 5 6 7 8 11 12 rings 6 6 8 9 13 15 17 rings 6 9 13 18 20 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0330018800000001 > <PUBCHEM_MMFF94_ENERGY> 90.4483 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.992 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967253121688901401 10366900 7 14405181764193371503 10411042 1 17689995631465977050 10906281 52 18338253646974837868 11132069 177 18186524306616848847 11370993 70 18335697256580641322 11578080 2 16662595567959100423 11595378 159 16950829337261582308 12011746 2 18410859867518942724 12107183 9 17764029068987648872 12236239 1 17703790310078086633 12403259 415 18187364281380678764 12403814 3 17458344144109917381 12596602 18 18131362886583583091 12633257 1 18336533998004185120 12788726 201 16916797227551589321 128620 24 18413388734950355732 13140716 1 18118409680965777193 13224815 77 18408322172732607843 13402501 40 18408884066045024632 13675066 3 17967537865446590131 14341114 176 18410297990685099952 14341114 328 18272651242268450960 14787075 74 18340200890277476506 14790565 3 18410579517164800256 15081414 286 18410581673570659700 15163728 17 15481006514673300985 15196674 1 18409448089613688819 15238133 3 14707484733533564709 15536298 74 18411983541984126182 15788980 27 17458062668452912741 1601671 61 18408322211698569248 17349148 13 17240205438746386452 17980427 23 17968380164056707485 1813 80 16950003629656086420 18186145 218 18335139765140334615 200 152 17989485233980654217 21033648 29 18114725097237215005 21236236 1 18338796835820790107 21267235 1 18409736149270999946 21279426 13 18337953376830648702 21421861 104 18041268864901251978 22182313 1 17895185541830677750 23227448 37 18341047531469119350 23402539 116 18341325682103927277 23557571 272 18341898549300683499 23559900 14 18412826863746109462 296302 2 18343865519715127527 335352 9 18410573990469915478 34797466 226 16773524372609331993 34934 24 18409724041890015767 350125 39 18408604768991487096 3545911 37 18409166618968758152 3633792 109 18339354155699769037 3680242 22 18334854970554766450 392239 28 18410014342370626369 4325135 7 18201435926220475535 4340502 62 18410009949135747952 474 4 18412545422580270832 474229 33 18408882970680593010 5104073 3 18408324375871632907 542803 24 17561367279003208441 5486654 2 18410577318188686108 59755656 215 18411141312320184094 633830 44 18272933778160320543 8272917 22 18202568350309182838 9709674 26 18410016558911568586 > <PUBCHEM_SHAPE_MULTIPOLES> 492.79 11.94 2.24 1.12 1.57 0.59 0.33 -3.51 -1.87 0.63 -0.19 -0.73 -0.14 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1074.038 > <PUBCHEM_SHAPE_VOLUME> 266.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0003318 (4b-Hydroxystanozolol)
