11716
 OpenBabel05082101303D

 13 12  0  0  1  0  0  0  0  0999 V2000
   -1.1018   -1.2384   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.0247    0.3185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3492    1.1515   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.0423   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.0693    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.0422    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    1.0693    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    2.1069    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    1.1626   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.0580   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -1.9760    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    0.1120   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.0496    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11716

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.15
11 0.4
12 0.15
13 0.15
2 0.42
4 -0.29
5 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00002DC400000002

>  <PUBCHEM_MMFF94_ENERGY>
2.6676

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150359504109778187
16714656 1 18409455769083649333
20096714 4 18263648368156611640
21015797 1 9870099777060428741
21040471 1 18266182725199592908
24536 1 17418104195512113336
5460574 1 9583511014745156688
5943 1 12429915532752683161

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.26
1.1
0.66
0.88
0.14
0
-0.36
-0.09
-0.58
0.02
0.05
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
167.634

>  <PUBCHEM_SHAPE_VOLUME>
65.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
