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Showing structure for CDB006020 (1-propyl-6-azaindole)
67447567 -OEChem-12282222193D 24 25 0 0 0 0 0 0 0999 V2000 -0.8029 0.6744 0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -1.9351 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 0.1523 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -0.0721 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -0.5062 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.8114 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 1.9992 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 2.1158 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -1.0148 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.4392 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 0.2947 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -1.0803 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 0.9821 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.5596 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 -1.3425 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 0.2142 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 2.7502 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 3.0410 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 -0.1956 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 -1.7629 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -1.4791 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -2.1503 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 0.9255 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -1.5493 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67447567 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 0.05 10 0.16 11 -0.15 12 0.16 17 0.15 18 0.15 2 -0.62 22 0.15 23 0.15 24 0.15 3 0.26 4 -0.15 7 -0.3 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 2 acceptor 1 9 hydrophobe 5 1 4 6 7 8 rings 6 2 4 6 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 04052B0F00000001 > <PUBCHEM_MMFF94_ENERGY> 15.2559 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.469 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18189345580091216228 11471102 20 18409444830171094727 11806522 49 18342173422648480791 13380535 76 18050566545499761504 14128692 85 18343023267806260793 14251717 144 18338514243946561791 14576447 43 18270674398040672255 15477762 27 18338796822803740079 15757776 16 18409725170828345079 161256 15 18411974771676881424 16945 1 18335995241258631000 20201158 50 18261111893816079419 20645477 70 18341045328773343391 20871998 184 17914609462707328230 20871998 22 18200037239538790814 21501502 16 18264212400605328376 221490 88 18119534486036085723 23402655 69 18409444800264559941 23552423 10 18044105548828591240 2748010 2 18265615373231734388 449060 23 18059588939937105582 53812654 25 18272359893431036470 6338986 31 18191570961445252867 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 5.01 2.07 0.71 4.68 0.49 0 -2.41 0.82 -0.78 -0.02 0.15 -0.01 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 504.632 > <PUBCHEM_SHAPE_VOLUME> 133.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006020 (1-propyl-6-azaindole)
