20158044
 OpenBabel05082101323D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2568   -0.6588    0.3403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    0.4643    0.2063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.3001   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.6597   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -1.0341   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.2146    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0887   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    0.1429   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    0.8400   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5762    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -1.9274   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    2.2883    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -1.9657   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.5185    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.0789    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.3418   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20158044

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
5
7
9
3
4
11
6
8
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.15
12 0.15
13 0.15
2 -0.08
3 -0.18
4 0.41
5 -0.15
6 -0.11
7 -0.11
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 2 3 5 6 7 rings

>  <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>
0133965C00000005

>  <PUBCHEM_MMFF94_ENERGY>
11.5425

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270952535621591210
11062470 55 18409728456551926148
12932764 1 17894905218316664892
14325111 11 18411419471102094000
15310529 11 16370997477874916538
20645464 45 17775289352298723206
20871998 184 18130509742158092567
21040471 1 18269283378518838013
23235685 24 18343298128533342100
23552423 10 18116433824221195469
29004967 10 16008751298840280929
369184 2 16056875823350261719

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
5.22
1.24
0.68
4.11
0.08
-0.02
-0.07
-0.36
-0.5
0.01
0.02
0.01
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.799

>  <PUBCHEM_SHAPE_VOLUME>
111.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
