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443434
  -OEChem-10221922283D

17 16  0     1  0  0  0  0  0999 V2000
   -2.0662   -1.1518    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    1.5280   -0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -1.3038   -1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -0.2180    1.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3824    0.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4100    1.0816    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.6114   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.0561    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.0017   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.7357    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    1.7256    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    1.2058    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.8311   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.4728   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4031   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -2.0898    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.5352   -1.1502 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>
443434

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
34
7
13
53
56
54
14
11
19
23
47
39
35
49
40
59
58
27
52
9
57
33
50
32
1
15
60
24
48
45
29
2
30
26
55
43
4
5
31
51
20
36
37
38
25
18
8
6
46
16
41
21
17
10
44
42
12
28

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006C42A00000003

> <PUBCHEM_MMFF94_ENERGY>
9.1618

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17985844845449236894
21040471 1 18199754639296303873
21922407 69 17604151522802710112
23235685 24 18200323108251331377
24536 1 18199757946436932977
5084963 1 18342746212556762562

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.86
1.4
1.09
0.43
0.23
0.05
0.59
0.13
-0.53
-0.34
0.31
-0.08
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.999

> <PUBCHEM_SHAPE_VOLUME>
99.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa955289c>