5363233
  -OEChem-10271501593D

 29 28  0     0  0  0  0  0  0999 V2000
    4.0789    1.1948    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.5532    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.3852   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.1258    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.2997   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.7881    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953    0.6404   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.0996    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.5080   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    0.2165   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -0.3140   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.8657    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -1.4595   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.7132   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    1.2833    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.4611   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    1.0268    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.6456    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -1.1837   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.1415    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -1.6788   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619    0.1301   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362    1.5195    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    0.9818   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    0.7639    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.3705   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -1.0181   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -0.8203   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.5194   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
5363233

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
218
79
115
212
129
186
207
184
216
83
56
92
91
99
215
114
230
32
27
199
42
8
231
225
84
205
48
221
14
140
222
192
47
4
219
23
53
206
226
156
3
20
229
104
72
55
107
119
144
5
70
228
66
9
7
25
202
135
89
211
185
68
176
2
220
58
126
87
197
105
22
200
86
63
194
187
62
34
100
29
18
181
208
52
94
224
132
214
49
203
13
82
195
139
26
96
101
210
154
182
148
35
75
11
149
111
116
28
179
223
95
73
123
37
164
44
204
33
131
36
177
157
15
51
146
46
168
6
69
121
16
54
141
201
127
145
217
165
170
209
124
77
130
128
65
161
74
61
134
30
40
21
167
143
93
110
90
142
183
39
109
85
98
59
12
108
158
57
180
43
88
147
102
106
31
76
41
10
24
80
117
198
103
151
125
97
133
137
196
160
19
45
112
163
81
190
50
122
191
213
150
173
174
152
162
17
67
138
113
188
136
193
64
78
171
178
227
169
166
159
120
118
175
38
71
60
189
172
155
153

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.49
11 0.06
25 0.15
26 0.15
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0051D62100000001

> <PUBCHEM_MMFF94_ENERGY>
2.8413

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 17168148931314053087
10354089 29 13767932325520703086
11287383 113 18201719595566583187
114248 4 18131349726218153467
12714333 28 18334575750061254588
13690532 89 14405185062438006751
14123238 8 16225766324452228055
14251718 22 18343579677210344583
14252887 29 9007066776918059944
15048467 5 17385442103508927861
15242439 84 18411705391496660546
17834072 33 17489582407157279461
17834072 8 18341619209096448206
17834076 25 17313105250090693751
18342897 14 14996286928756764886
20432913 95 10375875194715192789
20605781 2 17603307063544449156
20645477 56 17603868905739329283
20645477 70 17774728563078271366
20767249 13 13470689234817027351
20767249 213 16298387963929237263
21119208 17 18131353015931032574
212847 35 17385441029677452236
23402539 116 11530478952756199699
23402655 69 18410288082691205831
42788 4 18411136935637635393
449060 50 14634869747150969467
49783359 22 10881406435274509017
522135 26 16845291644422684130
5374978 207 13479129103626154268

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
13.31
0.9
0.84
6.8
0.01
-0.05
-3.68
-2.75
0.12
0.06
-0.77
-0.06
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.252

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
