5364631
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.9064   -2.3847    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.8785    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.3185    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.5477   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -0.7566   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    2.0769   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.9035   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.3507   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -0.0823   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -1.0453    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.6415    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    0.1125    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.1269    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876   -0.0984    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    2.3934   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.8786   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.1524   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -0.3504   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    3.0998    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -2.7861   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -2.1808    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.6518   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    1.8062    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.2641   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.3022   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.9046    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.9456    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -2.4921   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  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  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364631

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
269
197
59
235
25
119
272
300
50
241
295
243
7
35
229
113
100
144
298
212
4
293
176
76
157
224
276
58
147
253
171
15
233
248
114
10
105
291
203
189
255
301
57
77
12
97
137
219
135
145
47
201
61
268
267
283
90
230
45
156
215
280
54
132
123
279
287
188
133
178
161
266
274
259
31
81
83
299
22
213
196
273
252
120
1
56
260
48
264
168
211
246
89
294
220
68
214
70
136
240
158
73
289
104
142
195
86
111
155
278
108
297
27
167
6
202
258
153
9
16
13
49
261
271
226
218
34
51
23
232
277
75
109
247
30
194
173
265
14
204
191
92
270
166
296
190
284
122
239
290
288
128
60
185
94
187
129
238
69
282
11
19
170
257
179
225
182
52
115
209
231
40
80
95
130
85
208
143
42
175
5
285
20
102
99
250
67
110
172
164
24
72
184
227
82
74
216
28
281
53
8
118
121
193
93
134
154
162
186
152
98
177
192
292
96
223
169
141
236
65
88
101
149
117
254
36
44
138
286
263
107
222
18
131
71
160
245
228
249
116
62
165
275
66
174
55
84
198
26
127
21
125
91
146
244
183
106
151
221
199
37
205
64
63
207
148
251
3
112
103
29
140
126
46
79
180
206
124
38
17
139
242
163
78
200
210
159
262
32
39
217
33
150
41
237
43
181
87
234
256

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
19 0.15
23 0.15
28 0.4
4 0.14
6 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_CONFORMER_ID>
0051DB97000000C5

>  <PUBCHEM_MMFF94_ENERGY>
8.4274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18408879629164901475
14251717 144 17691681612345739295
17990270 104 18119808268483067961
19766037 51 17986419744265595678
20201158 50 18411692188498095838
20645477 70 17398662893320293975
20651381 6 18410009970130718397
20724930 14 17833559272356570315
23552423 10 18334297552229233796
2748010 2 18194112156086640741
2897 32 17184472014694494478
66348 1 18338796702175488030

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.92
2.52
0.83
1.14
0.84
-0.03
0.87
0.18
-0.93
-0.05
0.12
-0.02
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.939

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
