5368103
 OpenBabel05082101313D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1059    0.6214   -0.0183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.4471   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -0.9902    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.5084   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.5584    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -1.1451   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    0.9859    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.9597   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.0116    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -1.5107    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -1.5498   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.4904   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    0.5655    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -1.6417   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -1.6089    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.2853   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5368103

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.33
12 0.15
13 0.15
2 0.14
4 -0.29
5 -0.05
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E92700000008

>  <PUBCHEM_MMFF94_ENERGY>
3.2431

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17894630344488280453
20096714 4 8790879692389003188
23552423 10 18186803564889287790
29004967 10 18343580763372911848
5460574 1 9223240649531556744

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
4.19
1.2
0.7
0.16
0.3
0
1.31
-0.02
-0.24
0
-0.02
-0.04
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.282

>  <PUBCHEM_SHAPE_VOLUME>
87.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
