86851
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
   -0.6364   -0.3327   -1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.3554    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.7916    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.3652    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.4126    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.4724   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -1.0722    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.9123   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.4980   -0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5241   -0.6833   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    1.8087   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.9853    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    1.4539   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.1535    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -0.1649   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5304   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -1.0859    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -1.7158    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -1.5155    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.2844   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.9623   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.9248   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    0.4965   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    1.9537   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    2.6285   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    1.9758    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -0.4313    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86851

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.66
2 -0.68
27 0.4
3 -0.57
6 0.28
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000153430000004C

>  <PUBCHEM_MMFF94_ENERGY>
24.6462

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18411414025321095504
14390081 3 16128653037585857107
15775835 57 18342741814404776064
17834069 15 18267580213279355922
20279233 1 15140949665133480290
20645464 45 18201725015730882359
20653085 51 14549020974570911769
20711983 138 14996838784746493376
20711983 171 18411135805713408348
21028194 46 17917422086444575845
21061003 4 14273741733050723316
23235685 24 17560805402865561641
3248919 1 18336528491761107310
369184 2 18334848424802846143

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.23
1.47
1.11
2.34
0
-0.02
0.69
1.28
-0.38
0.05
-0.06
-0.11
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.735

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
