135406888
  -OEChem-08092309103D

 20 19  0     0  0  0  0  0  0999 V2000
    0.9575    0.2630    1.4329 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7132    0.6699   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.1730   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.1878    0.1951 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4483    0.3615   -0.7782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.7516    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -1.5556    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    2.0330   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.5381   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    0.9768    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.3072    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.7150    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -1.7729   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.5751   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    1.8250   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    2.6948   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.3858   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -2.4627    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -3.5630   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    0.6572    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
135406888

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
14
7
11
13
16
19
17
10
18
12
8
9
6
15
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.63
2 -0.34
20 0.4
3 -0.69
4 0.99
5 -0.27
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
0812252800000001

> <PUBCHEM_MMFF94_ENERGY>
7.839

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341895207968705304
16714656 1 18266468774501012139
20653091 64 17547575873149747385
21040471 1 18339351972848502057
23552449 1 18194966480984987844

> <PUBCHEM_SHAPE_MULTIPOLES>
158.53
2.69
2.35
0.89
0.56
1.58
0.21
-1.88
-0.36
-0.59
-0.39
-0.15
-0.16
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.026

> <PUBCHEM_SHAPE_VOLUME>
103.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
