15422
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.0177   -1.7505   -0.2613 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    1.0282    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.9661   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.9173    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    1.0010   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.3835   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -0.1781    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.6005    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    1.9899    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    0.2622    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    1.8471   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    0.1145   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    0.9710    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.7674   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.9323    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.0283   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -0.4072   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -0.4385   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -0.1829    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.1110    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -1.6380    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -1.6332    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.5139   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.6522   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15422

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
24 0.18
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00003C3E00000049

>  <PUBCHEM_MMFF94_ENERGY>
5.9413

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.153

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187368744046871396
15310529 11 17531540767010127724
18342897 137 18201719518452357463
20201158 50 18339358569865748470
20651381 6 17974571595890630915
20711983 138 17487913202314131118
22082395 3 18195526982738634449
23235687 12 17894344480039481060
23552423 10 18261958551960192349
29004967 10 18343017787702629168
66348 1 18194401314770731171

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.49
3.94
1.87
0.83
0.09
0.71
0
1.09
0.06
0.17
-0.02
0.03
-0.04
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.474

>  <PUBCHEM_SHAPE_VOLUME>
113.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
