61006
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.7334    0.6183    0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.1952   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.1032    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.3547   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    1.0712   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -1.3124   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    1.2204   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -1.1632    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    0.2627    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.2504    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.3282   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    0.3978   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.9497   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -2.3044   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    2.2122   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -2.0415    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -0.4988    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.2380    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    0.1747   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.0345    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61006

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.45
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.14
20 0.06
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000EE4E00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.3401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408887347204658417
11062470 55 17917994970931516537
11769659 78 14996860921213483841
12251169 10 18335698364734912200
14325111 11 18339924822590718836
15310529 11 15267065787712021367
16945 1 18334587823493853199
17846911 113 18341608200704969249
20528008 55 18342168985968447528
20645464 45 18202565068568955702
20871998 184 18200316648752562559
21040471 1 18264219006169889431
23402539 116 18341320146365674125
23402655 69 18192979428337404101
23552423 10 17608384754201939213
2748010 2 17974578991945296415
369184 2 18410568474872018654
6333449 129 18201431514872233551

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.23
1.25
0.79
1.7
0.06
0.02
-0.67
-1.56
-0.32
0.06
0.24
-0.02
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.357

>  <PUBCHEM_SHAPE_VOLUME>
115.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
