93236
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.3244   -1.0384   -0.0133 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.4029    0.4174 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.4753   -0.8571 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.0028    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.2309   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -1.0735    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.5932    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.4138    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.8677   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -0.2653   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    0.8389    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.9085    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -1.8290   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -1.4979   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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>
93236

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
36
16
14
10
15
34
31
29
7
30
1
9
11
13
18
5
35
20
6
27
33
23
26
19
32
22
21
17
25
12
28
24
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00016C3400000024

>  <PUBCHEM_MMFF94_ENERGY>
12.5702

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.273

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409451383979958716
139733 1 12252189523924668801
16714656 1 18272092677624201943
20651381 17 13335012858634954375
20711978 78 17699551852146796093
23211744 25 17822289136479851281
24536 1 18265601087816930574
29004967 10 17917705829206119570

>  <PUBCHEM_SHAPE_MULTIPOLES>
135.03
3.07
1.43
1.13
0.39
0.07
0.08
-0.55
-1.02
-0.34
0.12
0.11
0.13
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
196.822

>  <PUBCHEM_SHAPE_VOLUME>
102.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
