8299
-OEChem-09032118343D
11 10 0 0 0 0 0 0 0999 V2000
-1.9299 0.0222 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 1.3142 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7669 -0.7784 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 0.0852 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -0.6433 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.3887 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -1.4259 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 0.0789 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 -1.2646 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 -1.2631 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 0.4978 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
2 4 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8299
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
11 0.4
2 -0.57
3 0.34
4 0.45
5 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
5
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0000206B00000001
> <PUBCHEM_MMFF94_ENERGY>
-0.8046
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223224152715043170
16714656 1 18340494348366053678
20096714 4 18267306619483172393
21015797 1 9653276139918668882
29004967 10 18408046208104012058
5460574 1 9295288339369586371
5943 1 16014630181582403128
> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2.11
1.08
0.58
0.23
0.25
0
-0.42
0
-0.14
0
-0.03
-0.03
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
159.058
> <PUBCHEM_SHAPE_VOLUME>
60.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$