356
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.3624   -0.6382   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.6771    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    0.5870   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    0.5624    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.6411    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.6473   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -0.5713    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -0.5512   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -1.5580   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.6714   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5960    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.7330    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.5558   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5167   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.5017    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.4818    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    1.5436    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.7313    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.5504   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.7707   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.7237   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.4844    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -0.4263    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -0.3724   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -1.4630   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.7274    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
356

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
44
45
6
43
18
8
13
39
16
14
7
33
22
19
11
4
36
28
34
32
2
25
17
3
42
5
15
29
41
37
20
35
21
40
10
26
30
24
12
27
9
31
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

>  <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>
000001640000002C

>  <PUBCHEM_MMFF94_ENERGY>
0.2966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.485

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749383806292472529
11062470 55 9079115557313707919
12932764 1 18338222821545895239
14325111 11 18410856563940064108
15310529 11 17988924500335924116
20201158 50 8070032163847300993
20211469 26 12613023990206352400
20651381 22 15863788395889266407
29004967 10 11095880492817576716
5084963 1 18335419066874071385

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
5.16
0.99
0.92
0.17
0
0.02
0.41
-0.08
0.01
0
-0.03
-0.03
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
286.552

>  <PUBCHEM_SHAPE_VOLUME>
110.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
