66924
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.8954   -0.3660   -0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.7154   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.2858    1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.3329    1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.5680   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -1.3344    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -1.5656   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -0.9168   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.4990    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.5509   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    1.7090   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    0.5242    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.2281    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.3498   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -1.8928    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.7049   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.0040   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.5594    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    2.2196   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    1.4135   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    2.3974    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -0.4449    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.7105    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.2907    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66924

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.06
12 0.06
18 0.4
2 -0.43
3 -0.68
4 -0.57
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0001056C0000007F

>  <PUBCHEM_MMFF94_ENERGY>
27.9716

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18337677519855946308
10857977 72 16733282178724496031
12162725 195 18335129929849615694
12897270 3 16343709867195609574
12932764 1 18336273327527478015
13618510 140 18408604747026176972
14390081 3 18201715158828430127
15775835 57 18342463650810998589
18186145 218 18201727214748934590
20653085 51 18341907306649036990
20828058 19 11891336482394733339
21028194 46 18412258454240174674
21524375 3 18340484573105013870
230 275 18411415077440156014
23557571 272 16772655809888948694
305870 269 18189042132025129554

>  <PUBCHEM_SHAPE_MULTIPOLES>
217.61
5.24
1.63
1.18
0.2
0.06
-0.26
2.75
-0.28
-0.42
0.35
0.21
0.14
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.044

>  <PUBCHEM_SHAPE_VOLUME>
132.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
