12041
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.9034    0.2348   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    1.8034    0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.5340   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    0.3317   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.9380    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.6930   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -0.4435   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.1475    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.4512   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.2123    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.9225    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -1.0603    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -1.8169    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.1961    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.6104    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -1.0590    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12041

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.57
3 -0.57
4 0.28
6 0.72
7 0.51
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00002F090000000E

>  <PUBCHEM_MMFF94_ENERGY>
17.1547

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17168146762292252198
16714656 1 18341620312444009687
18185500 45 18264485255492966146
20653091 64 17979921832266288787
21040471 1 18201175285871310431
23552333 60 18113339725781686400
23552423 10 18188212133863439836
29004967 10 16950564423530760188

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.03
3.15
1.38
0.82
0.39
0.17
0.03
-0.73
0.84
-0.09
0.02
0.05
-0.1
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
275.173

>  <PUBCHEM_SHAPE_VOLUME>
91.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
