12409826
  -OEChem-09042107153D

 26 25  0     0  0  0  0  0  0999 V2000
    1.3632   -1.1106    0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    0.4412   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -0.2191    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.5661    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    0.7529    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727    0.0765   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.0914    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.9745    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.4917   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.9324   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.2679    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.8707   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -0.6410    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.0621   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -1.4020   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.9821    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    1.1641   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    1.5789    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752   -0.6606   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    0.4726   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758    0.8983    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    2.0257    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.1636   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -1.5744    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -1.0048   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -1.3125   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12409826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
31
65
57
171
80
165
35
74
158
25
170
79
110
137
43
136
117
161
84
169
45
160
163
62
32
20
167
93
5
145
140
58
151
97
105
144
42
122
11
106
141
30
99
135
98
100
60
81
173
77
70
146
46
172
71
168
174
14
125
52
107
72
92
13
73
39
142
63
49
55
44
6
124
164
130
66
78
129
166
95
139
34
40
82
132
76
64
67
10
111
138
118
88
28
149
147
104
133
2
69
19
123
154
61
1
85
153
91
68
21
7
47
51
120
159
128
48
115
86
102
37
29
134
143
38
83
90
131
150
156
108
59
119
112
53
33
16
127
75
18
89
15
126
103
148
23
96
109
3
27
36
12
22
162
24
26
116
87
9
4
157
8
50
101
113
17
41
152
121
94
155
114
56
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
22 0.15
23 0.15
5 0.06
7 0.49
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 6 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00BD5BE20000001F

> <PUBCHEM_MMFF94_ENERGY>
8.2195

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13262395570292157973
12932764 1 17703492347064843921
14123238 8 8790882982486828801
14251717 144 18343303634940339862
14325111 11 18411138047744177176
15477762 27 18272938194066851430
17834072 33 18059852921933882717
17834076 25 15936410039729860077
190213 19 18272932738867600105
20645477 70 18343585109811536158
20719005 15 18409729564859164833
21119208 17 18410011044099194349
21293036 1 18260550034567819964
22485316 2 17775281690061242927
23402539 116 16343982486493334681
23402655 69 18410853257052772613
42 15 10952055554363036509
42788 4 18409729569175361101
4990 188 18413393120122612014
522135 26 18342739615560654022

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
9.4
1.03
0.68
6.63
0.06
-0.01
0.93
-1.49
-0.65
0.01
-0.1
0.04
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.632

> <PUBCHEM_SHAPE_VOLUME>
127.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$