24749
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
    1.0467   -1.6059    1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.8772   -1.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    1.1175    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    1.2377    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    1.2416   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    1.0381   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -1.1899   -0.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7978   -1.0930   -0.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5068    0.1061   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5241   -0.0282    0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0058   -0.0047   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    0.0579    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.9637   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -2.0674    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.4547   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.2157    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.7869   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.2049    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.8865    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    0.0496   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.8407    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    1.9401    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.8857    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    1.4135   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24749

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
316
213
133
26
244
257
122
353
49
304
325
9
158
300
245
27
197
306
172
77
248
99
312
134
349
102
177
342
28
290
88
289
132
214
242
249
190
94
163
32
148
270
149
183
66
337
36
253
21
346
23
230
127
323
324
65
345
93
25
355
179
357
74
301
101
60
103
185
348
296
279
10
299
281
144
7
347
153
284
63
330
3
231
184
327
55
329
194
263
318
320
112
291
247
167
276
44
139
334
233
12
277
71
174
37
339
308
114
113
343
220
288
38
226
123
202
110
54
13
268
239
84
258
211
287
168
72
131
295
100
261
335
19
106
203
162
283
286
269
333
228
319
80
219
189
57
321
252
47
33
285
196
14
238
338
266
204
260
64
124
137
70
18
210
166
126
326
46
234
344
108
267
274
222
22
188
328
217
331
176
207
354
67
56
136
317
83
181
140
191
275
280
117
39
42
224
229
255
51
332
200
273
161
75
15
282
95
305
143
160
227
322
82
2
246
120
138
205
109
359
85
223
218
104
201
29
193
237
17
105
62
59
45
309
142
256
178
121
151
58
154
145
278
87
86
170
61
175
311
150
141
24
130
164
79
11
8
272
293
135
358
209
128
292
315
43
30
90
89
232
216
92
182
350
159
336
221
186
173
351
125
236
97
91
225
31
307
81
356
314
212
34
302
76
146
69
262
35
208
16
155
48
251
241
298
68
53
41
147
259
116
235
52
4
50
271
115
6
198
243
192
215
98
40
206
250
129
180
313
264
169
352
297
303
119
111
341
240
157
20
340
254
118
310
187
165
171
195
152
265
294
156
107
73
5
199
96

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.45
19 0.4
2 -0.68
20 0.4
21 0.06
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
000060AD0000013C

>  <PUBCHEM_MMFF94_ENERGY>
43.0934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
56.263

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17095527300701265630
13380536 243 17560795507382023045
14325111 11 18409172125111452992
14993402 34 17846776308660912365
15219456 202 16588572107207347070
15775835 57 18412547617113412605
16945 1 18271544034064392786
170605 34 18409172095099591794
20653085 51 18058178391426018184
21293036 1 17989770003376628917
23235685 24 18187081784349366400
23402539 116 16916784037707223624
23402655 69 18270670958415452837
2748010 2 17913483816193077817
528862 383 18115020805824747810
528886 8 17917711314043003702

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.97
1.42
0.96
0.16
0.09
0.13
-2.2
0.32
0.23
-0.11
-0.09
0.32
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.338

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
