78925
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.3805   -0.6834    0.2984 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    1.0669   -0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -1.1365   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -0.3165    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    1.0695   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -2.2023   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.9780   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.6014   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.4766    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    1.2582   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.6852    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.3861   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.5471    0.4006 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  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78925

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
8
1
5
3
4
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
13 0.4
2 -0.68
3 0.23
4 0.28
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
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>
0001344D00000008

>  <PUBCHEM_MMFF94_ENERGY>
11.6927

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10087382005224939507
16714656 1 17979651339457728436
20096714 4 18411702062664793619
21015797 1 9005691291829069342
21040471 1 18193839241037584861
24536 1 18271241625580592259
5943 1 14364959025798632291

>  <PUBCHEM_SHAPE_MULTIPOLES>
100.88
2.03
1.4
0.68
0.11
0.13
-0.01
0.26
-0.14
0.13
0.08
0.04
-0.08
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
159.132

>  <PUBCHEM_SHAPE_VOLUME>
72.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
