71
  -OEChem-04262421343D

 19 18  0     0  0  0  0  0  0999 V2000
    4.4115   -0.8160    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.5543    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.2480   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.6179    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -1.5235   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.1890   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -0.5901   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.7255   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.3329    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.0308    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -0.3177    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.7994   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.8959    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -1.2143    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -1.2341   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -1.3459    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.3799   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -0.3319    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    0.2287    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.66
11 0.72
18 0.5
19 0.5
2 -0.57
3 -0.57
4 -0.65
5 -0.57
7 0.06
8 0.06
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 10 anion
3 4 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000004700000001

> <PUBCHEM_MMFF94_ENERGY>
10.1405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17821729433579558935
12932764 1 17531237336255551874
14325111 11 18410856564114163406
14445660 50 18272662237848751129
190213 19 17131837564228363834
20279233 1 18060144223616658991
20645477 70 18130225934887656751
22485316 2 18409726270329306370
23402539 116 18411692188566706846

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
8.06
1.23
0.57
2.76
0.11
0
-0.41
0.19
-0.31
0
0.01
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.813

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$