61926
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.1221    1.2863    0.3057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.5917    0.2512 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.3826   -0.8241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.0087   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -0.0021    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -1.3206    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0020    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.9542   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    0.6975   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    0.3628    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    0.9321    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    0.1307    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.8155    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -2.0023    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -1.7460   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61926

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
15
49
24
30
14
65
16
62
7
56
23
17
42
21
25
61
53
38
11
44
6
28
32
4
39
41
26
45
67
34
13
9
54
52
5
18
36
64
35
47
46
55
66
51
19
27
50
59
48
31
37
33
40
20
63
58
22
29
8
10
3
57
43
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.15
14 0.15
15 0.15
3 -0.23
4 0.37
5 -0.29
6 -0.3
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>
0000F1E60000000F

>  <PUBCHEM_MMFF94_ENERGY>
-5.8732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343294881701609752
12897270 3 18339928117020493572
12932764 1 17968664817594156864
14128692 85 18336554918315097549
14325111 11 18335701616072446066
16714656 1 18410860940770286095
190213 19 13039183702232187018
20201158 50 18342457036529623326
20651381 17 16298389058824111856
20651381 32 12757146870842785952
20653085 51 12396301460778879495
29004967 10 17632863009819786384
528716 315 18409740551153451606

>  <PUBCHEM_SHAPE_MULTIPOLES>
155.61
5.43
1.35
0.85
3.08
0.1
-0.08
-1.04
0.22
-0.76
0.01
0.3
0.01
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.494

>  <PUBCHEM_SHAPE_VOLUME>
114.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
