10823
-OEChem-09042102213D
17 17 0 0 0 0 0 0 0999 V2000
1.4970 -1.2115 0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 -0.0100 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 0.0131 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.0280 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 1.2156 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 -1.1625 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 1.2061 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -0.0228 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 0.8614 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -0.8861 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -0.9121 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 -0.0447 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6668 0.8589 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 2.1651 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 -2.1326 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 2.1312 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 -0.0847 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 2 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10823
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
5 -0.15
6 0.16
7 -0.15
8 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 1 3 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00002A4700000001
> <PUBCHEM_MMFF94_ENERGY>
15.5745
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749388208628526873
21040471 1 18195241350417872812
23552423 10 17972322811175603494
29004967 10 18260547809743144705
5084963 1 18270952557149201005
> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.32
1.3
0.74
1.75
0.01
0.02
-0.04
0.63
-0.56
-0.02
0.26
-0.01
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
322.468
> <PUBCHEM_SHAPE_VOLUME>
93.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$