8106
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4771   -1.2924   -0.3193 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.6585   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.9627   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    0.7252    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.0019    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.3860    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.4420    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    1.3972   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -0.3137   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.9291   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.9867   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.7343    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.0349    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.3270    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0656    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    1.0932   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    0.4447    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.8708    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -1.5211   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -2.0530    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -1.9332    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8106

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
16
15
31
17
21
4
9
6
27
2
12
20
30
22
24
28
25
13
8
10
19
5
23
18
26
7
11
29
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
21 0.18
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001FAA00000010

>  <PUBCHEM_MMFF94_ENERGY>
2.0362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.168

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18338504270879630204
14390081 3 9367345924806952266
16714656 1 17895476921086342397
18342897 137 18271519802096526223
20096714 4 11095625393351218213
20201158 50 18269553845267892566
20651381 6 18045226191505994931
23552423 10 18113621183383290414
29004967 10 18272928315294034400

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
4.01
1.47
0.85
0.83
0.52
0.03
1.44
-0.23
-0.1
0.09
0.01
-0.1
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.326

>  <PUBCHEM_SHAPE_VOLUME>
100.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
