19310
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.5940   -0.7044    0.1876 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -0.7113   -0.1954 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.4999   -0.3128 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    0.4454    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.4704    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    1.2752    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -0.0838    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.8289   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -0.0601    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.9371    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496    1.2383   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19310

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
15
4
14
13
8
3
6
7
12
2
11
9
10
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
4 0.23
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00004B6E0000000F

>  <PUBCHEM_MMFF94_ENERGY>
2.8659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11167943545558536366
14390081 3 18131069333357021121
16714656 1 17968096395852257695
29004967 10 18187088359923165090
5460574 1 9007059058560986279

>  <PUBCHEM_SHAPE_MULTIPOLES>
114.45
4.94
1.01
0.71
0.16
0.1
-0.02
-0.76
0.54
-0.01
-0.01
-0.05
0
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
157.668

>  <PUBCHEM_SHAPE_VOLUME>
91.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
