61829
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
    0.1480    1.8135   -0.2387 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.3687   -0.2030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.1894    0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5164   -0.2608    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.8607   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.5127   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.3498    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.4913    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.1829    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.7759    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -1.1314   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.7975   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.3346   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.3745   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.9734    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.1591    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61829

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
15 0.18
16 0.18
2 -0.41
3 0.23
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F1850000000B

>  <PUBCHEM_MMFF94_ENERGY>
9.1629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8430312433097217043
14128692 85 17916579998050532191
14390081 3 14273458101979454310
16714656 1 18343024350264723910
20653085 51 14707497919114993334
23552449 1 18267019445396388624
29004967 10 18335991921058981274
5460574 1 11386367054039768866
5943 1 11822063001863889321

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
3.13
1.45
0.87
1.05
0.95
-0.01
-1.09
-0.54
0.09
-0.15
-0.25
-0.04
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.465

>  <PUBCHEM_SHAPE_VOLUME>
94.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
