11002
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.0046   -1.2493    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.7374    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -0.7383   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.0623    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -0.0659   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    0.2480    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    0.2496   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.1763   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    1.1793    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -1.3583    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.4129   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -1.3600   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.4125    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    0.5837    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.5554   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    0.5800   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    0.5539    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    0.8416    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.3150    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    0.8420   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -0.3115   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    1.7509   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    1.8994   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.6154   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    1.7554    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    1.9012    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    0.6195    1.6900 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  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
96
67
47
24
101
51
85
83
2
99
42
104
48
12
64
74
89
11
44
43
34
57
103
7
54
93
106
73
1
91
26
29
41
82
27
28
69
63
102
38
6
22
19
94
76
75
15
105
88
60
30
10
77
9
45
66
40
25
87
52
90
20
4
31
18
100
95
61
16
53
92
59
36
37
39
8
80
23
32
72
70
58
71
55
5
46
35
62
56
21
97
78
98
33
81
86
49
13
50
65
84
79
14
17
68

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002AFA00000043

>  <PUBCHEM_MMFF94_ENERGY>
4.1655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410859858174783333
11062470 55 18410853265426364234
11987891 38 10303815397153475900
14123260 362 18200888317589503233
14325111 11 18410852165888622534
14445660 50 18260551129932322939
177051 138 9007065668869063168
18186145 218 18334011662189627654
20211469 26 10303815384373900083
20671657 53 11383829385382012283
20711983 171 18343864424482584558
20828058 21 17847061111904929095
20828058 44 12973602227102081849
21119208 17 15770057232923793472
23380061 81 18260830371747683258
23402655 69 18202565085922839700
449060 62 18333732429475690524

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
9.29
1.26
0.83
0.02
0.03
0
3.78
0
0
0
0
0.13
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.304

>  <PUBCHEM_SHAPE_VOLUME>
127.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
