11170991
-OEChem-10081923453D
17 16 0 1 0 0 0 0 0999 V2000
0.7598 -1.4543 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 0.5841 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 1.5963 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 0.5582 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -0.7270 0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1916 -0.2295 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 0.4141 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 0.0805 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.8225 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 -1.3878 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -1.0690 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 0.3643 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -0.4805 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 -1.8480 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 -0.7903 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -1.9241 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 0.0495 -1.2893 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>
11170991
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
26
3
36
5
35
33
20
29
40
2
42
10
21
12
32
31
8
41
17
1
28
18
38
6
24
7
11
30
19
22
9
16
14
37
23
34
39
25
15
13
27
> <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>
00AA74AF00000004
> <PUBCHEM_MMFF94_ENERGY>
9.2398
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338229465823379338
12897270 3 18412826854659984532
12932764 1 16805605819873618634
15310529 11 17676202502448577202
16714656 1 18201720677987908526
21040471 1 18272360997263901370
23235685 24 18201164320577288619
23552423 10 18194404381371793958
24536 1 18267304218454016226
29004967 10 18342742905352726083
369184 2 17168142317038049961
5084963 1 18113343020068964608
> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.43
1.24
0.94
0.22
0.06
-0.1
-0.13
0.03
-0.01
-0.01
-0.17
-0.09
0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
307.271
> <PUBCHEM_SHAPE_VOLUME>
99.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$