17016
-OEChem-09042102163D
22 22 0 0 0 0 0 0 0999 V2000
-1.3418 1.9362 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 0.7068 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -0.5176 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 0.7401 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 -1.7086 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 -1.6753 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 1.9861 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 -0.5806 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -0.4359 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 -2.6711 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -2.6124 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1213 2.0466 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 2.8761 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 2.0536 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -0.1024 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 -0.0926 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -1.6148 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2867 0.0658 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 0.0659 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 -1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 1.8130 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 22 1 0 0 0 0
2 3 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
17016
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.45
3 -0.14
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 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>
9
> <PUBCHEM_CONFORMER_ID>
0000427800000001
> <PUBCHEM_MMFF94_ENERGY>
27.7175
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336546019132226645
12423570 1 12325890986646330609
16945 1 18410575084679176006
18185500 45 18122062009495487354
193761 8 17689999363401296486
21040471 1 17978510059109390400
23402655 69 18123450710848078213
23552423 10 18045499965690421478
241688 4 17978795605804963634
2748010 2 18122347044984424622
5084963 1 18202845452349660130
66348 1 18409729543052005988
> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.29
2.08
0.61
0.3
0.52
0
-0.28
0
-0.3
0
-0.01
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
414.421
> <PUBCHEM_SHAPE_VOLUME>
117.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$