31266
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.5181   -0.4358    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.0447   -1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.5623    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -0.4991    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.0286   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -1.7426    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    1.0913   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.4487   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.3794   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.7891   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    2.3201    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    0.8855   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.4419    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.0641    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.8013    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.8225   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -0.3169    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -2.4588    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -2.2466    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    1.9595   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    1.4311   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    0.6894   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.3138   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.0533   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    2.4193   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    3.3568    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    1.7617    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31266

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
6 0.06
8 0.66
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00007A220000003F

>  <PUBCHEM_MMFF94_ENERGY>
13.9418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18334292114779583485
12897270 3 18343299279943312629
14251711 518 17400085175612806065
14614273 12 17263850677052122992
14817 1 15456293753081176209
15775835 57 18337394966573445085
20511035 2 18188770685944481628
20606313 2 18263634087596067941
21028194 46 18335986487935855661
21947302 44 18260541212874006965
220403 375 18192704768439258152
22959321 8 18409455799016733764
23211744 41 18187369882265991491
241688 4 17691698787586769810
2748010 2 18124047976840841296
5084963 1 17829633968821861122
66348 1 18267036109526690368

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.7
2.39
1.26
2.2
0.01
-0.08
2.1
1.27
-0.94
0.12
0.29
-0.13
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.545

>  <PUBCHEM_SHAPE_VOLUME>
134.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
