7778
  -OEChem-10261508233D

 33 32  0     1  0  0  0  0  0999 V2000
    3.3304    0.4767    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252    1.1451   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.1237   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1192   -1.6241    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -0.5856    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.5810    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.2680   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -0.0090   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    0.6319    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    0.8892   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    2.1288   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5867   -0.1065    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    1.0262    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.3154   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -2.4717    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.0159   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.3769    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.2065    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -1.0549    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.2574    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -3.0727   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -2.6937   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -1.9199   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.8128   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -0.7800   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    1.3860    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.8295   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    2.6443   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205    1.8749   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -0.2481   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -1.1001    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    0.2666    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.3603    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7778

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
87
14
165
74
27
125
207
157
112
102
182
91
156
179
29
149
86
83
108
128
191
23
104
203
166
185
198
119
161
215
177
10
115
4
72
131
176
117
101
51
99
223
5
42
172
150
15
19
160
202
79
96
173
107
146
25
214
124
38
60
220
154
181
194
127
140
222
206
12
175
98
97
7
200
184
188
155
8
193
208
158
17
44
151
1
68
90
190
75
36
195
11
180
186
78
37
110
216
28
85
129
137
66
82
62
152
24
114
164
139
33
88
32
22
3
34
199
201
111
50
84
174
170
147
92
105
197
122
136
163
144
225
138
143
126
133
113
43
153
30
76
168
189
70
121
212
226
224
142
61
162
100
103
211
71
20
56
69
141
106
209
16
65
52
46
192
210
89
31
63
187
9
217
134
93
132
64
55
54
145
135
80
47
116
123
59
94
213
95
21
204
183
109
40
13
169
120
221
167
67
130
171
48
219
49
18
35
41
196
45
6
178
205
58
118
26
73
39
53
81
218
77
148
159
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
2 -0.57
26 0.15
33 0.06
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001E6200000002

> <PUBCHEM_MMFF94_ENERGY>
15.3063

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 8070034354254345674
11543360 7 13542462090177814698
12006461 19 10159110875657064021
12119455 92 18341604902433816902
122479 349 18260547818327772088
12555020 224 17203063915218695446
12596602 18 16081370782144020257
14123255 352 18114174207878625381
14123255 52 18410569613275677064
14251710 61 9655578521799770928
14251764 30 13542169658977195117
14445660 50 16515968172334371754
15061688 2 17968370140178063789
17834072 32 18409733997186877664
17834072 8 18272099284127948238
18186145 218 18194128404554388075
19782 4 18410284796455934792
20281407 28 10159692504175121331
20281475 54 9871454440042492907
20645477 56 18341337785290177290
20645477 70 17632027360014678214
20767249 442 18411698803132762760
21499 59 18202843240562951887
21524375 3 18413107277164232682
22218785 32 17703795829591136110
22485316 2 10015572913652194707
22959321 8 18060414703355525801
22959321 94 8718831964107504864
231179 274 18411140229861740250
23402539 116 18114174285631063575
23402655 69 17917710154570619297
23403322 49 10519990361121299389
328317 168 18410851066809160749
4028521 119 18272369771708150320
81539 233 18341329998556959966

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.42
2.01
1.07
4.3
0.34
0.06
-6.85
0.76
-0.34
0.76
0
0.18
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.591

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
