11566
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -2.5162   -0.6379    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.6385   -0.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2195   -1.0648   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.8844   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.2871    0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4364    1.6645    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    1.2198    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -1.1403    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.1078   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -0.9175   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -2.1410   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    1.1589   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.1903   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -0.5565    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.5343    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    2.7354    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    1.7499    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    1.5129   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.2317    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.8704    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7241    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.4119   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  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  9  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  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
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11566

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6
8
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
22 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002D2E00000004

>  <PUBCHEM_MMFF94_ENERGY>
7.9005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10735611115430650158
137420 1 11652121853182723669
18185500 45 18411699932387447038
20653091 64 18260554436845969115
21040471 1 17619915396972145597
23552333 60 18339935886547896873
23552423 10 18260277338430396412
24536 1 18057046804608020268
29004967 10 15142110667913644974
5084963 1 17774451489978659086

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.42
1.67
0.85
0.64
0.51
-0.03
-0.76
-0.27
-0.12
-0.07
-0.27
-0.09
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
304.039

>  <PUBCHEM_SHAPE_VOLUME>
97

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
