69220
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.5480   -1.5503   -0.1844 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.5486    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -0.6058   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.9121    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.1565    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.6361   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.9821    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -1.6563   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.2552   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    1.4794    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.9320    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -0.0643   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.1340    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    1.2384    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    2.6501   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.1475   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.7394   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.7299   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
69220

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
1
6
2
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
18 0.18
2 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00010E6400000005

>  <PUBCHEM_MMFF94_ENERGY>
5.3734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13577249409261116450
139733 1 8213554736588612490
16714656 1 17764873485275117398
20096714 4 18118677957655569689
21040471 1 17907290301590444688
23552449 1 17618218412960677194
24536 1 18263063569947044795
29004967 10 18336829675894560938
5943 1 15148817491074019274

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
2.34
1.76
0.84
1.15
0.53
-0.02
-0.72
0.16
-0.96
0.25
-0.08
0.11
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.584

>  <PUBCHEM_SHAPE_VOLUME>
89.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
