5319765
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0556   -0.2791    1.1101 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.3439    0.2038 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    0.6656   -0.4981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.0262   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -1.0159   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    0.3786    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -1.0669    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.8579   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.5254   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -1.9166    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.3312   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    1.0461    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305    0.9219   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -0.4957    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -1.4997   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -1.6546   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.1794    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5319765

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
3 -0.23
5 0.23
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00512C550000004D

>  <PUBCHEM_MMFF94_ENERGY>
3.1816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14345799352979656975
11062470 55 16773795900573400664
14390081 3 16805594867733394141
15310529 11 18269838773213244655
16714656 1 18411415098878205685
20211469 26 11240008827683070980
20651381 22 11458427933563946545
20651381 32 18335134267618930589
20653085 51 18334301988977923265
22082395 3 18411421687204998520
23552333 60 18272936012059895744
23552423 10 18125997402192717861
23552449 11 15266766832044433858

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.61
4.56
1.32
1
0.38
0.06
-0.12
0.12
0.73
-0.6
-0.02
0.13
-0.03
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
236.522

>  <PUBCHEM_SHAPE_VOLUME>
114.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
