537615
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.3039    0.4290    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    0.5767    0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405   -0.7047   -0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2704   -1.2699   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.2503   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -1.7133   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.9926    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.2544    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.6376    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    1.0670    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.4898   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.3771   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.6131    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.1494   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.0438   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -0.7206   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -2.5719   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.3624   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    1.6052   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.6595   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -2.8544    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -1.4535    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -2.9097    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.5522    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.1400    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.0053    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.5204   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    3.0142    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    2.9893   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  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  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
537615

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
132
24
74
136
9
122
124
111
29
85
46
105
64
44
81
72
18
86
129
119
107
5
125
34
126
106
23
94
88
48
70
68
71
99
27
47
92
134
16
104
22
133
109
91
35
25
60
123
116
36
20
43
118
21
15
101
128
8
32
83
117
42
31
108
78
28
30
114
135
52
89
95
115
121
50
67
84
103
26
62
38
54
82
6
96
49
57
53
59
77
110
41
130
51
113
4
45
98
127
39
63
100
11
10
131
33
80
87
79
93
65
7
40
56
55
37
69
17
61
2
75
58
14
66
3
76
102
13
73
112
12
19
97
90

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0008340F00000084

>  <PUBCHEM_MMFF94_ENERGY>
28.341

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17763186134416527173
10857977 72 18051696834525583514
12423570 1 11252999914116108251
15775835 57 18197225749630697780
16945 1 18409449180461288653
20711985 344 18336547208864560390
21028194 46 18271525282348026228
21040471 1 18338519621134664844
21922407 69 17386282211712031968
22802520 49 18199212687875713014
23211744 41 18198342857966105109
23419403 2 12453369662119627246
25610 171 18266171914861757250
2748010 2 18270970175026038662
305870 269 17902217928134135392
5084963 1 18197505029884303988
54338 74 18117826922680871087
81228 2 18338519758679360131

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.45
2.45
1.1
1.29
0.26
0.28
0.71
0.48
-1.6
0.08
0.51
-0.19
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.714

>  <PUBCHEM_SHAPE_VOLUME>
134.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
