151006
-OEChem-09032120303D
22 22 0 1 0 0 0 0 0999 V2000
-0.4794 -1.7320 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 1.3864 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 2.0735 1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -1.4478 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 1.2674 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 -1.2408 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 0.4899 -0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1031 1.3377 -0.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6386 -0.5089 0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3456 0.5540 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5915 -1.3118 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -0.8677 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -0.0294 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3707 2.0963 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3105 -0.0140 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 0.5319 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -2.2283 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 -0.7567 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 0.8624 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 2.5763 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 -0.9619 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 1.3061 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 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 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
151006
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
8
6
7
4
2
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.34
11 0.28
12 0.66
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
7 1 7 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
00024DDE00000003
> <PUBCHEM_MMFF94_ENERGY>
30.665
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18054809289855704466
14128692 85 18410011009655111974
16945 1 18123472936316877480
18185500 45 18263358088412411851
21040471 1 18335139851039615472
23211744 25 18265902551576964896
23419403 2 16894755377973525528
23552423 10 18333730212734748887
241688 4 18408879629243451217
2748010 2 18408887347241562191
5084963 1 17823121475398450903
53812654 25 18050261705684520531
66348 1 18049443943731831951
> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.9
2.06
0.98
0.34
0.22
-0.08
-0.28
0.77
-0.13
-0.2
-0.16
0.05
-0.43
> <PUBCHEM_SHAPE_SELFOVERLAP>
427.395
> <PUBCHEM_SHAPE_VOLUME>
121.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$