ECMDB: Showing structure for #

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

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xaae7cc28>