13013009
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1632    0.6240    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.6519   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    1.4404   -1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.5377   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -0.1489    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -0.7326   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -1.0759   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    1.4646    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    1.1215    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.9172   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.5160    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -0.2832    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -1.6970    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -2.0683   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.4575    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    1.8517    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -1.2306   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -0.9646    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    0.3629    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -0.1709   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -0.0198    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -2.2876    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -1.7390    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -2.2003   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -1.1916   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13013009

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.14
12 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
25 0.45
3 -0.57
4 0.09
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
00C6901100000010

>  <PUBCHEM_MMFF94_ENERGY>
47.2453

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 17911243810760449023
11769659 78 18261666004452356163
12251169 10 18341888597734533466
12696612 119 18337676312864537078
13538477 17 18266179619959220206
13581323 91 18272366473104402912
15076042 46 18271802376574178664
15375462 478 18411693262292686867
15775835 57 18131067177394163018
16945 1 18059864990813206701
17804303 29 18200876150200308970
19026448 4 16732980981458337669
20559304 39 18409732889016444776
20645476 183 18044951300624147295
21501925 9 18410009923139253291
22445834 79 18409441462642636146
23402539 116 17418080023626270429
23419403 2 15548192361260912501
23463225 33 18410292497305662859
23552423 10 18261956361521512180
2748010 2 17984437251986627333
369184 2 17988914591709209241
5084963 1 18333446534439802417
7364860 26 18339927120978886628

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.44
1.68
0.98
1.17
0.12
-0.12
1.29
1.56
-0.51
-0.12
-0.42
0
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
516.108

>  <PUBCHEM_SHAPE_VOLUME>
144

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
