C18.xyz

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14940714
 -OEChem-08221917173D
 18 18 0 0 0 0 0 0 0999 V2000
 0.1784 -3.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 -1.0143 -3.5634 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 1.5136 -3.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 -2.2422 -2.9495 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.5154 -2.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 -3.0676 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.3333 -1.6176 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 -3.6136 -0.8183 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.6755 -0.4670 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 -3.6855 0.3800 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.5933 0.9034 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 -3.2941 1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 3.1159 2.0048 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 -2.5789 2.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 2.1718 3.0015 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
 -1.4333 3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 1.0981 3.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 -0.2657 3.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
 1 2 3 0 0 0 0
 1 3 1 0 0 0 0
 2 4 1 0 0 0 0
 3 5 3 0 0 0 0
 4 6 3 0 0 0 0
 5 7 1 0 0 0 0
 6 8 1 0 0 0 0
 7 9 3 0 0 0 0
 8 10 3 0 0 0 0
 9 11 1 0 0 0 0
 10 12 1 0 0 0 0
 11 13 3 0 0 0 0
 12 14 3 0 0 0 0
 13 15 1 0 0 0 0
 14 16 1 0 0 0 0
 15 17 3 0 0 0 0
 16 18 3 0 0 0 0
 17 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14940714
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
00E3FA2A00000001
> <PUBCHEM_MMFF94_ENERGY>
66.118
> <PUBCHEM_FEATURE_SELFOVERLAP>
0
> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 18338516326689013769
12978246 48 18265894846474130042
13122387 1 18194682553465607654
13422730 73 17468982996602207887
14428016 6 18119779523021233549
14784336 7 18060127766157081913
14940714 1 9251234211263721283
19930381 70 18410009931913784699
20621476 13 18338225068003825415
325973 47 18410856551065802766
6433294 58 18411419471192128568
> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
7.48
7.48
0.62
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
770.554
> <PUBCHEM_SHAPE_VOLUME>
199.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$