19754
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.1715   -0.3720    0.7926 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.0057   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.0772   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    0.6596    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.7840   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -0.4704   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.7599   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -1.5577   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8565    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.0870    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    1.2830    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    1.3164    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    0.3027   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.6663   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.1207   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  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  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
M  END
>  <PUBCHEM_COMPOUND_CID>
19754

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
3
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
3 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>
00004D2A00000007

>  <PUBCHEM_MMFF94_ENERGY>
3.7003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18343868835245185738
20096714 4 18131641079376999826
21040471 1 18114187384700710431
24536 1 17676779724726081151
29004967 10 7925910365906317588
5943 1 16196227742439797427

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
2.47
1.09
0.96
0.07
0.09
0.08
-0.8
0.16
0.15
-0.05
-0.02
0
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
166.106

>  <PUBCHEM_SHAPE_VOLUME>
77

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
