1110
-OEChem-10042218553D
14 13 0 0 0 0 0 0 0999 V2000
2.8998 -0.8740 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 0.8812 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 1.2670 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 -1.2651 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -0.5438 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 0.5341 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 0.0626 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -0.0620 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -1.1857 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 -1.1642 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 1.1567 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 1.1747 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 -0.4688 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 0.4818 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1110
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
7
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.5
14 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 8 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
0000045600000001
> <PUBCHEM_MMFF94_ENERGY>
5.1317
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.564
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574002336608164
12932764 1 17385997360458373475
14325111 11 18410574010952916416
14390081 3 18341328972064869001
19973954 147 18410014368119428041
23552423 10 18260830422907385134
29004967 10 16558755619720695826
3248919 1 17274830142168174567
5460574 1 9295291642183417858
> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
4.43
1.15
0.56
0
0
0
0
-0.01
0
0
0
0
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
265.946
> <PUBCHEM_SHAPE_VOLUME>
86.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$