66282
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3044    0.6317   -0.5879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    0.8889    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -0.2716    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.8965    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.3526   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.0278    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    1.8166    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.0872    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.1160   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -1.7405   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.7882    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.2187   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.4365   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
66282

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
1
5
4
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
12 0.15
13 0.15
2 0.37
3 -0.29
4 0.23
5 -0.3
8 0.15

>  <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>
000102EA00000006

>  <PUBCHEM_MMFF94_ENERGY>
5.1151

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10737284657948330320
20096714 4 8718823180614190602
23552449 11 17345741014392787113
24536 1 17749678479403029416
29004967 10 18261397792366284464
5460574 1 9367354729500348181
5943 1 15590141138994464872

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.75
2.77
1.07
0.84
0.27
0.02
0.03
-0.74
0.43
-0.38
-0.05
0.04
0.07
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
170.001

>  <PUBCHEM_SHAPE_VOLUME>
76.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
