6430804
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.2099    0.3512    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    1.6229    0.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    0.1284   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.3896   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.0723    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    1.4780    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.1985    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    0.6217    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -0.4965   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.1843   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.7158   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -2.0689    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.1379   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -0.7664   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.3733   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    2.2779   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    0.9452    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.0766    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    2.4199    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.5176    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -2.0872    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -1.2597   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -1.2180    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.0778   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173    0.2242   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    0.5516   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -2.5510   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -3.1310    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -1.5676    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -2.0018   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430804

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
312
334
87
177
362
195
263
249
234
167
144
64
126
292
163
239
255
271
56
342
284
322
259
260
74
104
174
52
192
39
258
178
156
125
93
282
207
243
145
110
305
193
370
114
307
82
66
175
315
318
162
196
92
102
313
85
266
245
251
335
338
170
183
138
169
375
272
124
94
367
199
189
171
81
283
121
227
359
136
262
68
291
90
79
213
132
117
137
111
18
336
357
212
38
316
229
1
270
377
297
349
88
287
211
354
241
141
155
40
267
216
306
180
265
317
130
253
43
329
191
236
320
131
225
274
295
222
294
24
6
83
22
165
139
75
369
326
157
332
113
268
80
256
100
181
187
122
355
372
378
331
254
160
76
202
290
7
25
364
63
128
293
353
303
61
205
101
200
31
70
366
62
348
98
116
179
77
244
279
23
5
333
109
127
48
304
73
49
173
208
44
368
146
321
358
289
3
78
97
280
86
115
133
50
376
298
246
308
105
264
119
185
89
4
276
337
351
46
99
341
252
365
19
240
319
330
361
42
288
373
176
13
314
120
69
269
275
45
106
210
325
237
197
206
296
28
21
217
363
198
17
58
184
134
311
352
57
148
194
257
143
277
371
233
129
232
182
112
107
278
37
123
235
135
327
36
152
285
231
190
228
219
91
347
220
340
35
29
247
151
345
215
55
10
12
72
204
209
299
30
186
161
286
172
84
9
47
224
339
360
166
140
53
34
356
8
221
309
149
214
108
301
346
158
16
328
26
300
142
60
344
310
59
201
223
14
118
71
324
374
323
164
248
33
250
65
51
54
150
67
273
343
238
230
168
218
302
203
95
188
15
242
32
20
147
154
11
261
281
159
41
350
153
96
27
103
226

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
11 -0.29
12 0.14
2 -0.57
27 0.15
6 0.28
8 0.71
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
006220540000014E

>  <PUBCHEM_MMFF94_ENERGY>
25.5768

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 15140946357739760545
12716758 59 18265044920049379889
13549 16 17895183385741186133
13690532 89 18408037411952934887
15207287 21 17775001314543588311
15775835 57 17749106724861584086
16945 1 18201170926453150727
17834072 14 18200863076045384424
18511873 20 18333729126187131438
18619055 16 18262240048396071268
20201158 50 18272936050298097470
20645476 183 17823994517669523606
20653085 51 17240760743979943477
232386 152 18412833507859653876
23402539 116 18202272590054980885
23552423 10 17974577106032796453
23559900 14 18342449387952615576
74978 22 18260834855429653284
75552 356 18413392033933586386

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.12
1.95
0.95
3.19
0.44
0.11
1.5
0.73
-0.12
-0.29
-0.09
-0.18
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.004

>  <PUBCHEM_SHAPE_VOLUME>
147

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
