1194
-OEChem-03112022433D
18 18 0 0 0 0 0 0 0999 V2000
-2.2783 -0.1596 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 0.1066 -1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 1.1792 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -1.2013 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 0.0828 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 -1.3032 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 1.2722 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 0.0243 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -0.0009 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 -1.2037 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 -2.0712 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5160 0.1588 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 0.0811 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -2.0312 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 -1.6524 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 1.3833 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 2.1859 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 -0.1858 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1194
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
18 0.5
2 -0.57
3 -0.7
6 0.06
7 0.25
8 0.39
9 0.72
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 9 anion
6 3 4 5 6 7 8 rings
> <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>
000004AA00000001
> <PUBCHEM_MMFF94_ENERGY>
13.6377
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.424
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17386294306128824091
16945 1 18412263934855704218
18185500 45 18201433645123180262
21040471 1 18266457801033572716
23552423 10 18118973485928868190
29004967 10 18333737900789265560
5084963 1 18263645241388589791
> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.45
1.3
0.85
0.82
0.03
0
-0.03
-0.16
-0.73
0.08
0.45
0.01
0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
336.524
> <PUBCHEM_SHAPE_VOLUME>
97.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$