529
-OEChem-03112019293D
14 13 0 0 0 0 0 0 0999 V2000
1.7610 -0.0851 0.0064 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -0.5104 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 0.9537 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 0.8685 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 -1.2308 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 0.8781 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -1.2916 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 0.5136 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -0.0960 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 1.1453 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 1.1046 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 1.3034 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 1.1897 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 0.5073 0.0149 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 4 1 0 0 0 0
1 5 2 0 0 0 0
2 8 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
529
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.51
12 0.5
13 0.5
14 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.7
6 -0.65
7 -0.57
8 0.34
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 9 anion
4 1 3 4 5 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
0000021100000001
> <PUBCHEM_MMFF94_ENERGY>
-25.0234
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268140032275335273
12932741 1 17775007916092795173
12932764 1 18131075977845494719
14325111 11 18410855473108100171
14390081 3 18201715163355597057
23552423 10 18186521007607458699
29004967 10 16128661846648281062
3248919 1 18040992990171264003
5084963 1 18334295348836871970
> <PUBCHEM_SHAPE_MULTIPOLES>
153.85
4.61
1.16
0.86
1.47
0.18
-0.03
0.28
0.02
-0.06
0.02
-0.58
-0.28
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
276.419
> <PUBCHEM_SHAPE_VOLUME>
99.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$