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Showing structure for CDB005696 (Tolyl azide)
137430 -OEChem-12282221393D 17 17 0 0 0 0 0 0 0999 V2000 1.9604 -0.0003 -0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 0.0000 0.1731 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3957 0.0004 1.0840 N 0 5 0 0 0 0 0 0 0 0 0 0 -2.1060 0.0001 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 1.2080 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -1.2079 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.0001 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 1.2079 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -1.2080 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 0.0001 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 2.1557 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -2.1555 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 2.1545 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -2.1547 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 -0.8799 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 0.8809 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -0.0004 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M CHG 2 2 1 3 -1 M END > <PUBCHEM_COMPOUND_CID> 137430 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.5 10 0.14 11 0.15 12 0.15 13 0.15 14 0.15 2 0.69 3 -0.37 4 -0.14 5 -0.15 6 -0.15 7 0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 000218D600000001 > <PUBCHEM_MMFF94_ENERGY> 22.0992 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18412546522028542985 11769659 78 16153714279390779755 15310529 11 16660369215784055853 16945 1 18410584980605313223 20645464 45 17846497028343827118 20653085 51 14045453501098387730 21040471 1 18266754492857867293 23402655 69 18195234531002064845 23552423 10 17682408287941664685 2748010 2 18049735022645696527 369184 2 17917425415123267134 5084963 1 18198360484311401814 > <PUBCHEM_SHAPE_MULTIPOLES> 190.85 4.72 1.22 0.83 1.29 0 -0.07 0 -1.68 -0.41 0.1 0.37 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 395.168 > <PUBCHEM_SHAPE_VOLUME> 110 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005696 (Tolyl azide)