498446
-OEChem-12282220593D
15 15 0 0 0 0 0 0 0999 V2000
-0.2407 -0.0291 -0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 1.1319 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 -0.0175 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -0.0284 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -1.1335 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -0.6623 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.7388 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 0.8726 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 -0.8959 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3426 -0.9211 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -0.0201 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3341 0.8479 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -2.1370 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -1.2486 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 1.4895 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
498446
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
13 0.15
14 0.15
15 0.15
2 -0.71
3 0.26
5 -0.3
6 -0.15
7 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
00079B0E00000001
> <PUBCHEM_MMFF94_ENERGY>
0.8386
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18271240646222599148
21040471 1 18267862968161472116
24536 1 17313096445534285789
29004967 10 18261111846270485970
5460574 1 9655579616842117663
> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.98
1.09
0.73
1.5
0.01
0.02
0.01
0.53
-0.43
0
0.23
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
266.016
> <PUBCHEM_SHAPE_VOLUME>
82.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$