7476
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0808   -0.3869   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -0.9455   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -0.0538    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.2778    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    1.0943    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -1.3139    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    0.9823    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -1.4260    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.0628   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.4371   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.8275   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    2.0932    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -2.2230   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    1.9141    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -2.4102    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    1.9892   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    1.9891    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.3112   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.4111    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    1.4106   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    0.5531   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7476

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.06
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001D3400000002

>  <PUBCHEM_MMFF94_ENERGY>
37.5993

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260831492449083500
11062470 55 18259984868464151348
11543360 7 15697705004335471536
12032990 46 18411708685647042182
12932764 1 17060327526870279063
14325111 11 18410575076194535072
14993402 34 18335139825485946828
15775835 57 18411421683015610649
16945 1 18410855494509135591
18186145 218 18201446856701175488
193761 8 17545882629284627780
21040471 1 18410574028122340035
23235685 24 18410851062282149728
23402539 116 18272642442471155860
23402655 69 18197483053470717181
23463225 33 18334853871058923234
23552423 10 18190182291170575755
23559900 14 18272371967427812588
2748010 2 18266180517591586775
5084963 1 18272090538888672699
528886 8 18411131407682448705
53812653 166 18342171154942905896

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.56
1.51
0.6
0.97
0.08
0
-1.4
0
-0.31
0
0
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.234

>  <PUBCHEM_SHAPE_VOLUME>
123.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
