5319691
  -OEChem-09042104313D

 36 35  0     1  0  0  0  0  0999 V2000
   -3.0626   -1.1437    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.0166    0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5564    2.5496    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.5929   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.9127   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    2.8834    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    3.3891   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    0.4521   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -1.6591    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.4688    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.0549    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -3.0485    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -0.6251   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -1.9710    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    0.5508    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    2.8610    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    0.9994   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    1.0507   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -1.1034   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.3422   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    2.3082    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    2.6695    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    3.9459    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    4.4566   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    3.1723   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    3.2231   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.8208   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.8191    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -3.0039    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -3.4891    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -3.6710   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    0.4497   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462   -1.1396   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718   -0.8499   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -2.4200    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -2.2994    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319691

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.14
12 0.06
13 0.14
14 -0.3
2 0.14
27 0.15
28 0.15
35 0.15
36 0.15
5 0.06
8 -0.29
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 6 7 hydrophobe
5 2 3 4 5 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00512C0B00000002

> <PUBCHEM_MMFF94_ENERGY>
19.0346

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.252

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18192711146376171426
12553582 1 18410576214329830718
15375462 189 18189349007243321427
15502708 68 17476070706068278817
20379382 53 17977104883681687517
20510252 161 18125711293057025792
20645476 183 17760656867183994532
20645477 70 17762612198491410919
20711985 344 18200320887932210790
21061003 4 18269550692550478370
21524375 3 17262994758568181732
23557571 272 18201433615854981156
23598294 1 18267031561298385090
238078 22 18264787582826205438
2748010 2 18268693047684707220
305870 269 17551792946797755609
3071541 236 17907849609617411720
3250762 1 18119227705291051621
458136 41 17254576300687581065
576247 118 18272097118652144974
7364860 26 17838906180232845807
81228 2 18199745834697892408

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.52
4.05
1.24
4.71
1.56
0
-3.34
-0.21
-2.72
0.88
0.12
0.43
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.186

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$