8125
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.5483    0.8963   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.8238   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    0.9803    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.3667    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    0.9790    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -1.6856   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.2406   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -1.3866    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.7874   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    0.0425   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.7521   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.7478    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.8922    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.1384    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.2838    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.3640    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    1.0284    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.8730   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.8261   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -1.7565   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -2.5184    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -0.1797   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.2342   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -1.4987    1.1743 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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8125

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
22 0.15
23 0.15
24 0.15
5 0.14
7 -0.29
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
1 8 hydrophobe
3 1 2 4 hydrophobe
3 3 5 7 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>
00001FBD00000021

>  <PUBCHEM_MMFF94_ENERGY>
1.9114

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11603079645029041775
10857977 72 16343983636937817545
12897270 3 18262238935915093477
12932764 1 18409741646270359301
14128692 85 18408890620217638364
20201158 50 18335135427350186995
20651381 6 18410859836726541479
23235687 12 18040712550118232508
23552423 10 18333735706034609855
29004967 10 18261110789856529368
66348 1 17113817947170665063

>  <PUBCHEM_SHAPE_MULTIPOLES>
164.64
4.29
1.66
0.81
0.6
0.54
0
1.56
0.06
-0.08
0.01
-0.05
-0.09
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
289.528

>  <PUBCHEM_SHAPE_VOLUME>
108.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
