10920542
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
    1.4567    1.1785   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -1.6055   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.1583    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.6087    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -0.6721    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.6040    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.5087   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    0.4744    0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8364   -0.0203    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    0.1616    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -1.6409    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -0.1695    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1754    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    2.1975   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    2.0683    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.6919   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -0.4791   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    0.0001   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -1.5557   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.5650    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.6894   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    0.8195    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    0.5826   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  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
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  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
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10920542

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.57
23 0.4
4 0.06
5 0.45
8 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
3 3 6 7 hydrophobe

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00A6A25E00000007

>  <PUBCHEM_MMFF94_ENERGY>
9.3879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18201710769577432567
15775835 57 18060139842480861624
20651381 17 18261944215259112003
207724 885 17603305916988706200
21040471 1 18341902908618298114
23235685 24 18333734610897298073
23552423 10 18268712714698891895
24536 1 18187943754257773873
5084963 1 18114454638856198145

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.57
1.39
0.99
0.68
0.18
-0.02
0.32
-0.08
-0.2
-0.21
-0.09
-0.05
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.935

>  <PUBCHEM_SHAPE_VOLUME>
110.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
