5364399
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.6222    0.1073    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -1.8211   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    0.6786   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -0.0709    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    1.1744   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -1.3193    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    2.1106    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.0049    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -1.4786   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.1228   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.6176    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.1290    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.0297   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    1.5327   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.5977    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.3820    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.4243   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.7991   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.8307    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.0186   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    2.5321   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    2.9514    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.6416    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -0.4181    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.1441   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.3026    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.2408   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    2.5540    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    2.4543   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.5374    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364399

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
57
81
42
49
93
86
82
62
33
102
8
1
52
10
70
38
83
88
6
68
54
94
26
99
84
66
98
3
58
90
74
67
78
18
76
95
16
64
36
4
30
12
61
87
92
59
39
96
5
50
35
72
27
41
7
106
51
11
48
63
23
103
100
75
43
44
9
28
60
29
32
101
17
15
65
20
73
14
53
55
97
31
24
77
105
47
25
107
56
91
19
37
34
22
21
13
80
85
104
89
45
46
40
71
69
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
11 0.28
2 -0.57
24 0.15
25 0.15
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051DAAF00000051

>  <PUBCHEM_MMFF94_ENERGY>
21.1392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409166593093322912
10857977 72 17821740437607700091
11132069 177 18265047110050476496
12382932 28 18336267950175487601
12932764 1 18261119534436623283
13897977 150 18411415150402229369
14250199 8 18270959038181114805
15219456 202 18410576175711548058
15775835 57 17918269882929297092
16945 1 18266457594706681811
17846911 113 18336535092851684145
19973954 147 18339362955027104336
20201158 50 18410569587194786281
21524375 3 18126279977171868162
21947302 44 18340198605423518162
22802520 49 18267874890774628895
23590187 152 18265888240914765784
25610 171 17676785231027057723
2748010 2 18335991925538694687
5084963 1 17677907724887905271
8050 44 18409157814249008061

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.19
2.33
0.91
1.13
0.5
-0.06
1.31
0.4
0.85
-0.12
-0.28
-0.02
0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.73

>  <PUBCHEM_SHAPE_VOLUME>
147.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
