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Showing structure for CHEM017286: 3-Methylpiperidine
79081 -OEChem-10091912243D 20 20 0 1 0 0 0 0 0999 V2000 1.1369 -1.2180 0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -0.0025 0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3310 1.2770 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 -1.2443 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 1.2519 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8176 -0.0319 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -0.0322 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.0073 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 2.1587 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 1.3735 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -2.1443 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -1.3289 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 2.1209 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 1.3349 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -0.0560 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -0.0471 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -2.0539 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 -0.0308 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 -0.9293 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 0.8403 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79081 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 17 0.36 4 0.27 6 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 000134E900000001 > <PUBCHEM_MMFF94_ENERGY> -1.7688 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410865364586516620 18185500 45 18413105056687057687 20096714 4 18339645654006184346 21040471 1 18194402418539928776 23552423 10 17901117321385053654 29004967 10 18260837002886875665 > <PUBCHEM_SHAPE_MULTIPOLES> 139.08 2.53 1.47 0.65 0.95 0.01 -0.01 -0.04 -0.13 -0.33 0.01 0 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 261.777 > <PUBCHEM_SHAPE_VOLUME> 84.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017286: 3-Methylpiperidine