9209
-OEChem-12282221083D
16 17 0 0 0 0 0 0 0999 V2000
-1.1723 1.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 0.6898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -1.3996 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -0.6637 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -0.6573 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 -2.4710 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 -2.4842 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 2.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -1.1658 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -1.1438 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 1.3284 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9209
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.31
5 -0.15
6 -0.15
7 0.16
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 8 10 rings
6 2 3 4 6 7 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
000023F900000001
> <PUBCHEM_MMFF94_ENERGY>
28.5627
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329
> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491066842299431
12897270 3 18410574010926555791
14325111 11 18410856563945527233
16945 1 18410855464433730567
18185500 45 18410854407887697487
193761 8 15528270923782574733
19973954 147 18410858754378666317
21040471 1 18410856551160676740
23402655 69 18268413665217225013
23552423 10 18261112997395697646
241688 4 18335984151505392816
2748010 2 18410573985162020303
29004967 10 18334581273373360178
369184 2 18410008836301452851
5084963 1 18272652350380458915
528886 8 18411414029257210819
> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.43
1.63
0.6
0.04
0
0
-0.02
0
-0.02
0
0.01
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
431.896
> <PUBCHEM_SHAPE_VOLUME>
104
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$