7822
 OpenBabel05082101303D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -1.4078   -1.6360    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.3977    0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0544    0.1382   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    0.3243   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.9178    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.4726   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    1.8368    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    0.4387   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.6861    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.1834    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -0.0502   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.2182   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.0832   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.0540    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -2.4597    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.2334   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -2.2505    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.3044   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    2.1158    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.2613   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.6991   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -0.1354   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.4435    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    2.1783    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    2.4139    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  1  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7822

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
6 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 7 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001E8E00000038

>  <PUBCHEM_MMFF94_ENERGY>
10.8007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16609419234137863454
12897270 3 18339921631488007780
14325111 11 18337107994544848140
14390081 3 18342173396873655612
15775835 57 18340494352640259697
19973954 147 18339927116235364020
20653085 51 17916317047552566609
21040471 1 18409449167592405823
23211744 41 18057609973963430886
23552423 10 18338793420947139423
23552449 1 17257652747338998210
29004967 10 15430040919976552645
5084963 1 18057029208443480625

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.16
2.04
0.7
0.5
0.04
-0.01
-1.93
0.12
-0.49
0.27
0.08
-0.05
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.047

>  <PUBCHEM_SHAPE_VOLUME>
115.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
