280891
-OEChem-12282221093D
17 17 0 0 0 0 0 0 0999 V2000
1.9906 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 1.0633 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 -1.0606 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -0.3487 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -1.0339 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 -0.2882 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.0418 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 1.6948 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 -0.1280 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 -2.1189 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 1.6083 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 2.7786 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 -2.0720 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 -0.5607 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 0.4916 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 0.4914 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0291 -0.7904 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
280891
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.62
3 -0.9
4 0.1
5 -0.15
6 0.39
7 -0.15
8 0.16
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
1 3 donor
6 2 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>
2
> <PUBCHEM_CONFORMER_ID>
0004493B00000001
> <PUBCHEM_MMFF94_ENERGY>
36.0435
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340474630139341506
14128692 85 18339928224215334397
16714656 1 18411982416623346014
20871998 184 18202001010318884391
21040471 1 17834395618363326656
23552423 10 18116439141707563190
2748010 2 18411130372542875149
29004967 10 18411703200831224618
369184 2 18114461145984722760
5084963 1 18272089413327744275
> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.66
1.51
0.59
1.74
0.43
0
-1.01
0
-0.5
0
0
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
347.443
> <PUBCHEM_SHAPE_VOLUME>
98
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$