399848
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0001    1.2533    0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -0.9913    0.2062 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.9910   -0.2079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.0675    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.0700   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    0.2962   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.2953    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.5412    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.6289    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -0.5375   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    0.6328   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.8370   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.9940    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.1800   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.9944   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.1818    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.8347    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
399848

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
12
2
7
22
11
5
14
23
20
16
6
9
3
21
17
4
10
19
18
15
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.46
3 -0.46
4 0.46
5 0.46
6 0.23
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
000619E800000018

>  <PUBCHEM_MMFF94_ENERGY>
16.1201

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410290315478146221
15310529 11 17314812877737944879
16714656 1 9511454515860436339
20201158 50 18409445881952921846
20211469 26 17988925535507451462
20651381 22 16630525141648719462
23552449 11 18130510837332191017
29004967 10 18411986879120740346
5084963 1 13110966413778170306

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.61
4.5
1.23
1.04
0
0.02
0
-0.39
0
0
0
0
0.03
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
234.102

>  <PUBCHEM_SHAPE_VOLUME>
115.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
