6658
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.1099   -0.7429    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.4580   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.0515    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.5639   -1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    0.3366   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.0789    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.5152    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.4717   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    0.1878   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.8046   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -0.1850    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.4519    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -1.4553    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -0.2021   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.2364    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6658

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.15
12 0.15
2 -0.57
3 -0.12
4 0.14
5 0.71
6 -0.3
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001A0200000002

>  <PUBCHEM_MMFF94_ENERGY>
14.8106

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18336279967409468791
20711978 78 16773796957077274966
21040471 1 17758107107945379277
23552333 60 16732699454287976344
23552423 10 17532088289341191530
23552449 11 18192139615304835465
24536 1 17916856929067927128
29004967 10 16845015611058943142
5943 1 8923143618254306028

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.95
1.07
0.98
1.23
0.03
-0.31
0.27
0.69
-0.82
0.11
0.3
-0.07
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
244.443

>  <PUBCHEM_SHAPE_VOLUME>
84.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
