23497922
 OpenBabel05082101323D

 27 26  0  0  1  0  0  0  0  0999 V2000
    0.4646   -0.4387   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.6627    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.6610    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -0.2742    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9716    0.6366    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -1.5027   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.4564   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.1136   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    0.0890    0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2749   -0.0723    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -1.3314    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -0.5967    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    1.5059    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    1.0303   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -1.2279   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.2094   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.0745   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.6883    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.1249   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.5017   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.8078   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    0.6576    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -0.5733    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.9471    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -1.3322    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.8092    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.6569    0.8001 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  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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 11  1  0  0  0  0
  9 18  1  1  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23497922

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.68
27 0.4
3 -0.57
4 0.06
7 0.66
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
01668CC200000011

>  <PUBCHEM_MMFF94_ENERGY>
14.5822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18407762534204246537
10857977 72 17846493768257908054
11062470 55 18131915961805783865
12251169 10 18343298180231237832
12932764 1 18335696152589274100
14144814 61 18411703162313558521
14325111 11 18410293588216806535
15775835 57 18413670223075796906
177051 138 18187929434742071410
18175812 5 17132113576011948924
190213 19 17530685403030401449
20528008 55 17988638601474203353
21028194 46 10231759984974498626
22485316 2 18113335319266508003
23402539 116 18131343103874624325
23552423 10 18047753981707270557
3248919 1 17274824648905015998
369184 2 18408317770132510630
42 15 18113338583257010699

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.79
1.29
0.84
0.62
0.14
-0.03
0.17
1.39
-0.07
0
-0.17
0.15
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.638

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
