11367166
  -OEChem-06042102483D

 27 26  0     1  0  0  0  0  0999 V2000
    0.9992   -1.7356    0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    1.4319   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.6052    1.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.0014   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -0.6060   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -1.0401   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6227    0.4735   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -0.1321    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.4857   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.9332    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.5572    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.7252    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.5528   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.1341    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -1.3460   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.7807   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.2053    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    1.0138   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2301   -0.8764   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.6526    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.2935   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.0415   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    0.4784    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281    1.4494   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    1.6783    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -2.4258    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242    2.1081    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  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 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11367166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
157
37
62
169
206
183
151
205
4
170
85
109
156
3
138
5
211
154
95
203
53
186
144
24
163
30
209
187
155
23
195
148
59
207
49
61
175
20
188
99
135
102
176
27
145
68
70
149
84
101
127
142
177
180
72
113
134
139
116
181
22
25
167
165
13
73
182
50
105
208
196
74
200
191
107
57
8
18
15
47
87
118
162
14
164
45
141
147
43
29
129
21
16
197
146
152
44
174
173
33
161
71
126
1
93
7
133
202
48
171
51
80
143
108
82
150
86
172
122
6
160
104
10
184
189
198
83
64
115
194
19
40
75
106
159
34
199
63
38
58
132
153
123
46
92
158
28
90
79
190
100
210
136
66
76
31
185
52
81
91
11
201
69
12
55
26
9
130
121
192
119
96
128
54
193
36
77
32
65
60
204
42
179
112
124
89
41
168
94
17
137
178
35
125
114
67
78
56
120
140
97
166
111
110
117
39
88
131
98
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.66
2 -0.65
26 0.4
27 0.5
3 -0.57
6 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
4 4 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00AD72FE00000002

> <PUBCHEM_MMFF94_ENERGY>
4.6774

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409732846483171981
11987891 27 14129064742194334939
12932764 1 18339354172183104687
13690532 89 9367349223711204813
14252887 29 13045937993408481364
14350558 41 11674882173495631835
15775835 57 18341894121014866814
170605 34 18413109459012815862
177051 138 11746938681128360469
17834072 33 17561075922140089213
18186145 218 18340489959167823159
1986462 14 10447933858732688243
20606313 2 18060701697328587056
20645477 70 17774445971394200687
20871998 22 12468901084311499528
21119208 17 15698005149387130084
212847 35 18273496753909756816
21293036 1 13326853344174789710
21501925 9 12468635040688124759
23402655 69 17489871522807060573
3060560 45 16415483752995432124
42 15 12324241659523335269
449060 50 18335425668834729053
449060 62 18342178851666595021
522135 26 15554448470595344791
94968 8 9295291651074344676

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
8.53
1.28
0.89
8.62
0.11
0.13
-3.8
0.19
-0.73
0.09
-0.58
0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.944

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
