146586
 OpenBabel05082101313D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.5096   -0.1699   -0.7445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    0.0366    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.7472    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    0.6167   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -1.4624    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.2318    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    1.8285    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.3708    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    1.7075   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    0.2191   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.9214   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.9044    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -1.7605    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -0.6405    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    1.0073    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.5505   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
146586

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
16 0.18
2 -0.28
3 -0.29
4 0.14
5 0.14
6 0.37
7 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00023C9A00000002

>  <PUBCHEM_MMFF94_ENERGY>
4.5376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18130786810619273704
14390081 3 16153713132534401732
16714656 1 18260832583275902677
20096714 4 14779269721876398700
21040471 1 18335408037545618497
23552423 10 18260830448882956198
23552449 11 16200136673975204146
24536 1 18059289980222398736
29004967 10 17418097650097920890
5460574 1 9295288356544167840

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
3.33
1.14
0.86
0.96
0.4
0.03
-0.19
0.9
-0.42
-0.06
0.29
-0.03
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
215.755

>  <PUBCHEM_SHAPE_VOLUME>
86.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
