13006
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.7476   -1.3264   -0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    1.3262    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -0.7232   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    0.7233    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.4649    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.4651   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.7550   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.7549    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.2243    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.7528   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    1.2244   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    0.7528    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.5730    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.4671   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    1.5738   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    2.4671    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  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
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13006

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
5 0.06
6 0.06
7 0.51
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
000032CE00000002

>  <PUBCHEM_MMFF94_ENERGY>
3.27

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17978238157883885958
18185500 45 18336263427506242482
20096714 4 18266742380970958074
21040471 1 18266459793624234376
23552423 10 18333454244227832662
241688 4 18408603639045453088
29004967 10 17976260454087459555

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.28
1.8
0.64
0.03
0
0
0
0
-0.2
0
0.07
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.061

>  <PUBCHEM_SHAPE_VOLUME>
89.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
