7983
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.3258    0.9662    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.2546   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.0569   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -1.1103    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.2397   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.8875    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -0.3011    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -0.6500    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    0.4488   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.1693   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    0.1832   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.4805   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -2.0231   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -1.3804    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    1.6964    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    1.9786   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    1.5109    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    1.5224   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -0.9100    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    0.0754    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.3051    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.1528    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -1.4828    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.8608    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.5696   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.7855   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7983

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
298
282
328
311
306
8
112
126
321
40
36
338
22
176
86
230
34
256
97
320
201
93
288
99
317
239
313
333
155
80
163
103
310
63
2
264
305
260
90
252
214
208
242
169
69
166
128
309
154
121
209
245
144
340
231
289
65
200
96
178
84
315
216
325
108
192
23
184
19
227
233
293
17
249
217
274
301
101
339
94
222
100
218
334
206
45
268
21
280
12
226
326
295
172
277
346
324
152
106
31
104
294
145
162
105
211
250
336
123
319
167
125
15
225
240
24
210
102
60
67
278
248
296
75
195
272
314
329
136
134
43
156
287
199
342
138
149
54
335
275
74
265
345
32
198
219
302
344
115
312
164
202
220
238
143
196
49
55
207
113
270
52
181
151
254
135
174
241
266
4
237
70
212
170
175
177
87
179
5
285
110
251
263
58
235
27
14
3
337
89
47
262
197
323
139
30
142
290
205
281
244
182
64
187
307
243
51
18
120
247
292
189
204
132
133
117
316
190
129
223
7
130
44
150
253
300
161
20
171
297
109
183
259
107
229
236
173
37
271
148
33
283
276
224
157
61
10
127
261
255
341
56
147
78
193
16
303
72
48
327
98
118
234
140
284
11
77
6
203
111
59
267
160
116
9
42
308
62
194
165
41
332
258
92
71
82
35
53
46
191
114
25
322
79
124
168
28
88
269
246
57
50
330
257
343
141
91
26
299
137
273
159
29
186
158
188
153
185
221
13
213
228
122
318
83
66
119
131
215
279
95
286
76
81
232
146
180
39
73
291
85
331
304
68
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001F2F0000011A

>  <PUBCHEM_MMFF94_ENERGY>
14.6648

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11312055473754507050
10857977 72 17489595562568189033
11769659 78 18259983790480094675
12897270 3 13767930117364102728
12932764 1 18335717051995328749
14390081 3 9079108934532172763
15310529 11 18187089467998626820
177051 138 18343867722964941039
20201158 50 17749390338774427274
20645464 45 15410894054602744252
20653085 51 9943538426622708677
20653091 64 18411142454475763360
20715346 28 17203333256095097196
21293036 1 12901560051801541715
21501925 9 18272646874492276723
22485316 2 18113332011724939146
23552423 10 18265062512135470373
29004967 10 18334295319162575448
3248919 1 17775012275590225613
528862 383 18337674247085630940

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.6
1.27
1.06
0.5
0.02
0.06
-2.39
-1.14
-0.11
-0.05
-0.12
-0.08
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.644

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
