6365867
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -0.2317    1.4086   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772    1.7600    0.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.1684   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    1.8567    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.6893    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.3928   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.2950    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.1189   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    1.0414    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.7087   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.2913    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -2.7810    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    2.5949   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    2.3583    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.5459    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -2.2584    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -1.2041    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.3083    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -1.0098   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.7590   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.0834   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -1.6745   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    0.0482   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.7094   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.9332    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -3.2278    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -3.1369   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -3.1474    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  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 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365867

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
110
37
16
83
141
109
79
89
149
132
93
70
140
17
81
68
35
88
137
104
38
96
121
157
103
64
142
134
107
73
99
9
84
57
135
97
148
69
43
66
59
90
105
63
31
53
58
28
127
144
85
151
102
21
126
119
74
48
113
145
122
65
62
146
67
54
39
129
101
76
30
106
2
136
40
120
147
115
29
11
116
138
52
118
91
75
3
25
156
153
77
82
50
44
98
71
18
42
123
46
152
139
124
86
87
114
41
80
125
49
45
61
60
158
78
24
72
117
19
154
20
92
95
130
36
155
34
47
8
13
12
131
128
4
51
143
112
133
56
6
15
33
26
23
111
32
27
55
108
10
94
5
7
100
22
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.14
11 -0.29
12 0.14
15 0.15
2 -0.57
25 0.15
3 -0.28
4 0.42
5 -0.29
6 -0.12
7 0.14
8 0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 3 7 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>
006122AB0000006E

>  <PUBCHEM_MMFF94_ENERGY>
28.3537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
14115302 16 18040994072445156494
14251711 518 18051410974640763614
15775835 57 18194682570809000842
16945 1 18337389464714960169
18619055 16 18040711476608367710
19766037 51 17536898910400388195
20201158 50 18193824066854896034
20645476 183 17898601728853300012
20711983 138 18410855507446856539
22713034 7 17339846678574852567
232386 152 18338798918995648350
23552423 10 18045227295201540773
2748010 2 17977381968806306051
2897 32 17758958117287281354
66348 1 18409728499533546530

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.25
2.38
1.19
1.68
0.63
0.45
1.31
0.62
-0.89
-0.76
0.05
0.11
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
445.368

>  <PUBCHEM_SHAPE_VOLUME>
146.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
