5352837
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.0214   -1.0245    1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    1.1814   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.2991   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    1.5978   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.2194    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.8832    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.1587    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.0278   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -1.2503   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    1.4041    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    1.7902   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.5057   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.4986   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    1.4742   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.6723   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.3051    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -2.2390   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.9877    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -0.3257    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -0.1779    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    0.8602   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.0770   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -2.1366   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.4798   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -1.0847    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352837

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
101
42
100
21
104
32
94
82
3
102
65
105
92
55
70
99
85
38
97
28
27
63
93
2
84
103
31
80
98
13
78
60
90
43
72
41
18
91
77
30
52
33
47
50
39
95
7
25
56
19
46
73
57
71
44
10
54
67
11
81
22
86
36
62
6
87
5
45
17
53
68
89
83
64
76
34
14
4
35
51
88
74
48
40
37
79
24
8
66
61
58
59
26
20
23
15
16
49
12
9
29
75
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.15
19 0.15
25 0.4
4 0.14
5 0.28
6 -0.29
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AD8500000065

>  <PUBCHEM_MMFF94_ENERGY>
16.544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408886243915145228
20201158 50 18058997385791604190
20711978 78 18051693549102111125
21040471 1 17900234452060106889
21061003 4 17775560962221020936
29004967 10 17988914604826180816

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.1
1.6
1.25
1
0.06
0.16
-0.88
-0.31
-0.21
-0.13
-0.24
-0.12
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.148

>  <PUBCHEM_SHAPE_VOLUME>
114.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
