12374
  -OEChem-05072406363D

 22 21  0     0  0  0  0  0  0999 V2000
    4.2994    0.2896   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.2893   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.4529    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    0.4527    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    0.3644    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.3645    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.5290   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    0.5291   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -1.1124    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.0950   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.0946   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    1.1125    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.9956    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    1.0541   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.9961    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.0540   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.1359   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -1.1991    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    1.1362   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.1990    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.8034    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -0.8034    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12374

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
21 0.4
22 0.4
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000305600000001

> <PUBCHEM_MMFF94_ENERGY>
1.0488

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575080373399360
14325111 11 18410573963766395882
190213 19 15719114643005767706
20719005 15 18410573989451777643
21293036 1 18410573989467523936
5460574 1 9295286144625278986

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
7.88
0.77
0.59
0
0
0
0
-0.08
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.097

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$