529253
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.2553   -0.1012    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -2.0407    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.0715   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -0.7738    0.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5621    0.1247    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.5768    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.8243    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.1759   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    0.1573    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.7875   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.1982    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -1.6466    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    0.0169    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.1695   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    1.9156    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.2020   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.3005   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -1.7011   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.8385   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    2.7945   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.0901   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.7728   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.7261    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.6550    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.9790    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529253

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
11 0.06
2 -0.57
3 -0.57
4 0.34
5 0.06
7 0.66
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00081365000000D7

>  <PUBCHEM_MMFF94_ENERGY>
22.3627

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15213025972396690331
15775835 57 18342465879920364601
16945 1 18335428941040697840
17834069 17 17752794551190734537
18185500 45 18341887545409464984
19837323 101 17201669789681333401
21028194 46 18116437131404146088
21040471 1 17489584520001835043
21130352 189 18043806489891832452
23552423 10 18411978070275061771
5084963 1 18341605963264261459
63268167 104 18335699429549282432

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.84
1.85
1.14
1.06
0.03
-0.22
-0.98
0.23
-0.77
-0.07
0.27
-0.11
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.979

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
