18185507
 OpenBabel05082101323D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0042   -0.0188    1.1180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.7526   -0.7260 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -1.7227   -0.7380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    0.0587   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4043   -0.0305   -0.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7413   -0.3988    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.3963    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -0.4478   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    0.4110   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.6088   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.6451   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.2376    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -1.4110    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    1.4118    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -0.2477    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.0600   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.8898    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.5506   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.5953   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    0.9914   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    0.8762    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    1.6332   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -2.3330    0.4395 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 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18185507

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.41
22 0.18
23 0.18
3 -0.41
4 0.46
5 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <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>
2

>  <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>
01157D2300000016

>  <PUBCHEM_MMFF94_ENERGY>
12.6876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15791446045561811707
12897270 3 18410854360616553545
12932764 1 15625929898696210074
15310529 11 18200871777548873455
15775835 57 18060419131398476454
18342897 137 8214138577247221913
18342897 14 8214151758512272799
18511873 20 8862944974149255277
190213 19 15698001842209330867
20201158 50 18411703192299364267
20645477 70 18058730191755615991
21293036 1 18131636711901726944
23235685 24 17847058895886414042
23402539 116 18113609118720020166
23557571 272 18334860480781619869
3248919 1 18128243489668302961

>  <PUBCHEM_SHAPE_MULTIPOLES>
196.76
6.46
1.46
1.03
0.19
0.03
-0.11
-0.11
0.69
0.02
0.52
-0.02
0
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.685

>  <PUBCHEM_SHAPE_VOLUME>
139

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
