31253
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0232    1.7257   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.5161    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.0282    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.0870    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    0.0613    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.4868    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628   -0.4897   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.9796    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.2794    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.1829   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.8002   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.4258   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    2.0570   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.9745    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655    1.3680    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.3098    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.0427    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -1.5665    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.5839   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.1821   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -0.1874   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -0.8621    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    0.4770   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -1.3063    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -2.9257    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -2.4494   -1.0447 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31253

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
17
56
20
52
48
29
3
21
22
9
26
58
42
10
12
14
18
43
51
31
49
8
53
44
19
13
25
40
45
36
27
4
6
41
55
46
57
32
33
47
2
16
1
39
34
54
28
24
7
23
37
15
11
30
50
59
38
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.28
5 -0.14
6 0.14
7 0.14
8 -0.15
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 9 hydrophobe
3 4 6 7 hydrophobe
5 1 2 3 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00007A1500000038

>  <PUBCHEM_MMFF94_ENERGY>
27.026

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12647980149123814100
12524768 44 18269281320849597661
15310529 11 16877948260321650493
15775835 57 18260830384189226690
16945 1 18413393133102218859
18185500 45 18118966033875467706
20201158 50 18131353007457227038
20645476 183 17531262680646958903
20871998 184 18339353085271314440
23380061 330 18341038658082113531
23552423 10 17828205728918618453
2748010 2 18122910824024594831
29004967 10 17346877815127288312
369184 2 15482672364255531425
5084963 1 18059868233181069333
66348 1 18410015411864831907

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4
1.88
0.96
0.12
0.19
0.14
0.62
-0.46
-0.57
0.17
0.68
0.11
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.129

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
