110740
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
    1.4664    0.7619   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.5250   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.3263    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.3794    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.9232   -0.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6896   -0.3660   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    2.4022   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.8377   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.5234   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -0.5409    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    0.8853    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.7019    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.0660    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    1.4172    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    0.3907   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834   -0.2936   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.0941   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    2.5815   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    2.7959   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    2.9839    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.9906   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.2953    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -2.3776   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.1284    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.0322    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.5729    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  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  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110740

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
5 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001B09400000017

>  <PUBCHEM_MMFF94_ENERGY>
12.5023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17989196053885362274
12138202 97 17827907443382181700
14128692 85 18270686505378944767
14390081 3 8142084238968343563
18185500 45 18341341075388054735
20201158 50 18411695495860680431
20211469 26 18130777937127318750
20653085 51 12324250429292737207
20871998 184 18120100480767528117
23552423 10 18050573134063651759
29004967 10 18334585649960969441
75552 356 18201719565422905099

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.2
1.98
0.91
0.94
0.61
0.15
-2.09
0.46
-0.44
-0.55
-0.12
0.05
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.745

>  <PUBCHEM_SHAPE_VOLUME>
123.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
