25200942
-OEChem-10081923433D
17 16 0 1 0 0 0 0 0999 V2000
-0.5125 1.8162 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 -0.6803 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 -1.5230 0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -0.0978 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 0.6226 -0.1432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 0.1774 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -0.4231 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.0946 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 0.2027 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 0.8206 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 1.0419 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 -0.3400 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6532 1.1794 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 -0.5760 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 0.2141 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 2.1926 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 -1.4599 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
25200942
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
45
32
37
16
48
41
40
4
33
23
22
8
46
42
30
14
9
18
36
47
20
6
44
15
19
1
10
27
28
31
5
29
35
43
39
7
25
24
21
34
11
12
38
26
13
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
16 0.4
17 0.4
2 -0.68
3 -0.57
4 -0.57
5 0.34
6 0.28
7 0.51
8 0.51
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
18
> <PUBCHEM_CONFORMER_ID>
0180892E00000003
> <PUBCHEM_MMFF94_ENERGY>
9.0887
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130773586319959049
12897270 3 18060142007218095559
15310529 11 14620794885865938578
21040471 1 18334303041276357922
23235687 12 17060331903499930540
23552423 10 18117283549199304675
24536 1 17750815245608623648
29004967 10 15841831144503793418
5084963 1 18040998380370979778
> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.46
1.21
1.05
0.56
0.11
0.27
-0.19
0.72
0.27
-0.27
-0.45
0.07
-0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
306.203
> <PUBCHEM_SHAPE_VOLUME>
99.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$