6971249
 OpenBabel05082101313D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -1.6790   -0.8286    0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.6476   -0.5546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3624   -0.0470   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    1.4974    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.9410    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.3284   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.2989   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.6613   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    0.7024   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    0.9027    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    2.0862    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.2012    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -1.7062    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -0.3678    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -1.4617    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -0.6330   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  5  1  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6971249

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
7
4
2
5
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
2 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006A5F7100000009

>  <PUBCHEM_MMFF94_ENERGY>
4.8602

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15387994457180181684
139733 1 9727635016009391118
20096714 4 16982946303831716097
21040471 1 17479185167227637804
23552449 11 18127677443280889871
24536 1 18126841595474132374
29004967 10 17531255001245108712
5943 1 10714223982135537268

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.98
1.32
0.95
0.33
0.39
-0.01
-0.8
0.18
-0.22
0.32
0.07
0.04
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
207.681

>  <PUBCHEM_SHAPE_VOLUME>
77.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
