12206
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3816   -0.0843   -0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    0.6631    1.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    0.7138   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.7893   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    1.2319   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.5731    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    0.5882    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -0.7503   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    0.9337    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.2388   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -1.0229   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -1.1008    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.3144   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.0597   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.7703   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.1790    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.5784    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -1.4211    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.0120    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -1.3445   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12206

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
18
15
17
14
4
5
10
6
11
9
13
12
3
8
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002FAE00000012

>  <PUBCHEM_MMFF94_ENERGY>
13.7871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 15502366816584976703
16714656 1 18187932733334827573
18185500 45 17532071955791178075
21040471 1 18118107100873104317
23552423 10 18114184171949297430
24536 1 18193549193490754805
29004967 10 17132115710626441222
5084963 1 18412261735890477517

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.95
1.45
0.91
0.95
0.28
-0.19
0.73
0.43
-0.47
-0.03
0.21
-0.1
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.841

>  <PUBCHEM_SHAPE_VOLUME>
97.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
