17000
-OEChem-09042105393D
26 26 0 1 0 0 0 0 0999 V2000
0.2178 2.0120 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 0.0865 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -1.3115 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 0.0623 -0.3955 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1706 -2.0918 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -1.2996 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 0.8303 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2729 0.8622 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 -0.0013 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 0.8508 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -1.9022 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 -1.2101 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -0.0787 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 -2.3373 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -3.0452 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 -1.1662 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 -1.8809 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 1.8569 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 1.0059 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 0.3301 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 -0.5460 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 0.9987 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 -0.5078 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 1.0623 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 0.2951 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 1.8108 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
17000
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
2
1
3
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
7 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0000426800000005
> <PUBCHEM_MMFF94_ENERGY>
17.5185
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17458638838167815903
13024252 1 14346341467830460564
16945 1 17822021925010324759
18185500 45 18198047084911527023
21040471 1 18409455803490782506
23235685 24 18408606954739158328
23552423 10 18121219783572806231
241688 4 16895670961937921450
2748010 2 18409739464590334374
29004967 10 18114754732547863513
5084963 1 17678170705619206238
528862 383 18261116210020614307
528886 8 18411419496776939488
> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.83
1.93
0.97
0.68
0.45
0.31
-0.8
0.01
0.29
-0.35
-0.5
-0.03
-0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
394.647
> <PUBCHEM_SHAPE_VOLUME>
119.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$