6453423
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -0.4215    1.2835   -1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.0725    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    0.6552    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.0769    0.6592 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0170   -0.4064   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -1.3175    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -1.4601   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    1.1717    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -1.0835    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    1.0220   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.6171    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.7447    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.6194    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.7566   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.7471    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.4956    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.0104    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.8298   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    0.4483   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.6557   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.0336    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -2.4620   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.4185   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    0.7908   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    2.0196   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    1.5527    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.7316    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.8920    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -1.5160    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    2.6008   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.8034    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.6713   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    1.2219    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.6790    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -2.7145    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.7550   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6453423

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.06
12 0.14
13 -0.29
14 -0.3
34 0.15
35 0.15
36 0.15
4 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006278AF00000116

>  <PUBCHEM_MMFF94_ENERGY>
39.4832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17418098697695544230
11031198 65 17346601872194983980
11132069 177 18411133640981137577
11769659 78 17967803908447817410
12382932 28 18342462513076935089
12932764 1 17895482401380255016
13581323 91 18334008385266490458
14325111 11 18411136922288750424
15219456 202 18202289069390723782
15309172 13 15554450673913743101
15375358 24 18341328908199346885
15375462 6 18186516592644497712
15775835 57 18260831471011261352
16945 1 18270972232389102673
17844478 74 18202006533852386241
18175812 5 18411134719007379285
18186145 218 18201730504809960168
20201158 50 18202002088603562731
20279233 1 18201438039259631491
20645477 70 17130989750643018941
21501502 16 18410292484457794890
23402539 116 18334005116706681452
23557571 272 18261114041020289133
23559900 14 18128259991275838030
2748010 2 17987522506867018902
276578 36 11671520992451478631
3248919 1 18059290950948395521
5084963 1 17677333792877077320
568465 68 17632289086140833547
57812782 119 18114456756507073280

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.87
1.77
1.12
1.09
0.19
-0.16
0.2
0.95
0.63
-0.16
-0.46
0.07
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.096

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
