10882
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.7015    0.3285    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -1.5525    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.7101   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -0.1008    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.6828   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8384    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -0.9994    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    1.2284   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    2.6504   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    0.0802   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -1.2574   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749    0.4492    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.9189    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -2.1144   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -2.4880    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186    1.6975   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445    0.3262   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    1.2144    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.0845    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739    1.0196   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    3.3666   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    2.8022   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    2.8617    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10882

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002A8200000054

>  <PUBCHEM_MMFF94_ENERGY>
18.9654

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
20653085 51 17981627153326412100
21040471 1 18270961383096030179
21130352 189 18192143807098048677
29004967 10 18117279159695353066
305870 269 18192705859498523616
66348 1 18411426102648195729

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.29
2.41
0.78
1.88
0.76
0.05
1.38
-0.31
-1.35
0.07
0.11
-0.1
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.143

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
