536502
 OpenBabel05082101313D

 17 16  0  0  1  0  0  0  0  0999 V2000
   -0.5478   -0.9845    0.4977 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2577   -0.1347   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.8601   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    1.2270    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.4798    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.3512   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.9213   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.6587   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    2.0787    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    1.1217    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.1173    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.9934   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -0.2722    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.2699   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    0.6697    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.0756   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    1.8754   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  6  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
536502

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
32
30
27
19
3
18
14
2
24
13
6
22
4
15
9
25
21
16
12
31
28
7
8
20
29
10
11
23
17
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 0.36
2 -0.33
3 -0.5
5 0.19
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00082FB600000020

>  <PUBCHEM_MMFF94_ENERGY>
15.5372

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17973732668317917859
20096714 4 18113888394736830689
21040471 1 18336535105557062513
23552449 11 9799391348493944309
24536 1 18051119595189497164
5943 1 16102822494334917035

>  <PUBCHEM_SHAPE_MULTIPOLES>
136.17
2.33
1.56
0.96
0.03
0.57
-0.19
-0.85
0.65
-0.07
0.03
0.06
-0.06
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
231.122

>  <PUBCHEM_SHAPE_VOLUME>
92.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
