6428959
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.7189    0.1200    0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.2158   -0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.4939   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.4757    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.0673   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -2.0175    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8286    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -0.9385    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.2744   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.0044    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -0.1657    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    1.1296   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.0100   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3384   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -0.9847    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.3149    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -0.7571   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.7321   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.5625   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -2.7219    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767    1.2047    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1502    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -2.1898    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -1.4711   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.6723    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    2.6843   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.5698    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.0390    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.4783   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.0520   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428959

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.06
12 0.45
2 -0.57
30 0.06
6 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
0062191F00000010

>  <PUBCHEM_MMFF94_ENERGY>
4.7965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340487862965267656
11615756 56 18338232768822346380
11715629 250 18411135831472441847
11769659 78 10375573889895627247
12932764 1 18411429405245749411
14251710 61 11023810817232149181
14251745 187 18342729732767774184
14350558 41 9079115578957479374
14390081 3 18408042905268957967
15775835 57 18334581200364106438
177051 138 9150879577705195079
18186145 218 18202294597272154994
20304884 271 18266459802525398885
20653085 51 18192160291430625979
20671657 1 18192426368554071483
20671657 53 17200537121070050494
20767249 271 18336825385527998804
20871999 31 17131260372522358647
21524375 3 18260829280414806202
22485316 2 11167947935331753918
23557571 272 18263940967515636527
23590187 86 18340480187774989384
305870 269 17967807215419816762
449060 23 10735878365459813318
7364860 26 18266175028887730506
8050 44 18409160000471770949
84936 182 18337951177971027402

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.64
2.21
0.93
0.61
0.55
-0.08
3.36
-0.72
-0.37
0.24
0.35
0.05
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.54

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
