8767
 OpenBabel05082101303D

 46 46  0  0  1  0  0  0  0  0999 V2000
    1.0713   -0.0434    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.2110   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -1.5726    0.7040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2510   -0.3121    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.2116    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.5720    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.3600   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.3291    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    0.6941   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115    0.8297   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    0.7464    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.9504    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6816   -0.3885   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5438    2.1331   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    0.4742    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    1.0995    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.5823   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    0.6588   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -1.0230   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -0.4024   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -2.2054    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    0.2819    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.3180   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -2.1298    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.7065    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -1.1021   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779   -1.2123    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.7267   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -3.1727   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -2.8219   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.8408   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    0.6188    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    1.6172   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.4196    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    2.0215    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1678   -0.3691   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394   -1.3351   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4617   -0.3988    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    2.9884   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3389    2.2113    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9906    2.2106   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.9255    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -1.0992   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    1.1413    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -1.8524   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023   -0.7466   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  1  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8767

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
163
101
22
176
255
174
267
377
315
108
18
78
373
123
262
28
369
1
344
131
381
185
71
359
68
379
205
188
281
9
125
229
264
202
81
266
259
93
263
98
353
11
232
46
12
58
339
222
114
168
323
89
308
41
154
327
189
231
249
40
119
113
362
145
23
7
340
56
314
201
330
45
240
75
79
141
366
341
212
42
282
105
155
374
305
237
332
348
102
346
21
196
329
218
65
342
127
34
265
179
204
223
30
69
322
61
334
295
70
88
345
116
115
187
85
326
15
239
336
64
280
124
130
167
159
225
32
43
146
139
338
37
59
128
253
215
357
268
135
49
87
367
245
383
355
325
380
184
77
291
372
54
26
53
378
143
157
335
358
356
169
97
82
236
121
84
2
370
273
248
303
210
256
38
193
14
110
376
47
293
368
92
195
175
172
140
206
221
120
247
16
349
106
316
224
354
60
138
258
149
309
180
178
234
317
310
272
118
153
44
134
5
243
117
294
307
129
304
226
133
324
162
39
25
66
80
48
158
343
200
198
29
171
27
220
299
365
126
284
219
203
254
242
278
112
160
104
100
197
313
13
241
147
164
99
31
360
285
287
375
148
20
95
207
57
363
161
320
298
277
6
191
269
96
213
90
19
352
312
288
36
33
276
103
51
17
83
63
107
306
132
208
301
52
302
86
321
214
186
319
156
142
144
216
165
181
94
289
275
290
260
150
10
122
199
351
173
230
109
192
297
4
137
364
211
250
73
257
279
227
166
252
170
24
271
190
55
270
331
286
67
311
361
238
217
251
74
296
382
151
111
244
72
182
228
350
292
261
91
328
337
235
8
274
318
177
183
333
246
347
136
35
233
62
76
371
283
152
300
194
50
209

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.28
11 0.66
12 0.2
13 0.14
14 0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
33 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 13 14 hydrophobe
5 3 4 5 6 9 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000223F00000065

>  <PUBCHEM_MMFF94_ENERGY>
37.5666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.416

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17417818296471668983
106641 1 12685100285096298497
10670039 82 18271525300324961553
10835480 77 17988359390430931792
11724838 91 11743829271336403714
11796584 16 18342458183966821754
11858739 19 17846224358408905798
12166972 35 14045739335335470890
12916748 109 11241962686264149298
13177829 20 12252190666844885869
13533116 47 16200157556296446038
13668630 136 16056604256963343148
13914758 101 16916796145346339635
13964095 4 18409732863109289530
14123256 10 12751521781786428821
14251752 14 17489584559157479991
14251757 52 17167869690047702780
14251764 18 16515684464043232419
15119646 104 15626235584783617015
15142383 8 18259704502174507068
15183329 4 18272653419938215531
15188451 53 13398632732165081110
15338160 23 14057265460559770191
15475509 8 17895200965448452222
15690457 1 14548737283855319796
15716309 27 11169911693306053905
1577012 14 18260821567628832803
17834072 8 18412265038345911715
18222031 100 14908188568751292584
190975 80 7925617904825432209
20281389 69 17458056058545827461
20621476 66 18113338630343570677
21150785 3 15841550790824751184
21585482 111 18118120261614054269
22079108 93 8862943853785270272
2215653 11 18060423516908199514
22224240 67 12324241676687737905
23198884 109 17846499232131509585
23559900 14 17703503406320756314
2838139 119 18408600384172613557
3009799 131 17989487428640351456
4325135 7 8646769997460306866
4340502 62 10881396539453730912
5283156 175 14979962458603260779
5385378 56 17604425198240514267
59682541 35 8862649197137327070
59682541 52 17846217717745959686
5969126 39 14620800379783349211
59755656 215 18411420583372276503
59755656 520 18260541243503637679

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
23.54
1.73
1.08
15.57
0.27
0.03
-7.89
-7.26
1.93
-0.16
-0.66
0.15
1.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
792.79

>  <PUBCHEM_SHAPE_VOLUME>
237.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
