106743
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.3609    1.8453   -0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    0.1496    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8638   -1.0165   -0.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4885    0.4331    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    0.7256    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -0.9354   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -0.1500   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    1.4123   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -2.3765    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.0876   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.1313    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.9793   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.4349    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.2734    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.5617    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.7833    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370   -1.5568   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    2.2121    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.2118   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -2.4810    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -3.1951   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -2.5138    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.7335   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.4057    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.9362   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    2.6467   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106743

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
17 0.15
26 0.4
3 0.14
5 0.14
6 -0.29
7 -0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A0F70000000F

>  <PUBCHEM_MMFF94_ENERGY>
15.1245

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12396305867257011067
13024252 1 16153718634429478200
137420 1 10837521111746000225
14128692 85 17765167445832631470
15310529 11 17968385554551912722
16945 1 18343584057401727299
20653085 51 18116449046033802428
21040471 1 18267573624583129062
21922407 69 17531788251721159634
23211744 25 17984957359393338101
23235685 24 17845658040662931008
241688 4 18265894850716245730
369184 2 18113904853373041554
5084963 1 18198899223571170166
68250623 7 17610645358972770683

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.58
1.92
1.17
1.96
0.58
-0.27
0.13
0.27
-1.1
0.28
-0.09
-0.37
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.797

>  <PUBCHEM_SHAPE_VOLUME>
118.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
