112053
 OpenBabel05082101313D

 48 49  0  0  1  0  0  0  0  0999 V2000
    2.8456    0.6080   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    0.3745    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.5888    0.9441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2547    0.9246    0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5014   -1.0726    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0003   -1.2637    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.9286    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -0.3631    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.0051    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.5931   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1173    0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -1.6894   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.6841   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -0.6639   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    2.2492   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -1.9752   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    0.2894   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.0524    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -1.0309   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   -1.1785   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -0.8336    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    1.4721    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.9033    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.2862    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -1.2701   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    1.8156    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    0.8959    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -0.5357    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.4767    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    1.9614    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.5550   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.9890   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -2.0691   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    2.2400   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    1.5260   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249    2.6637   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    3.0783   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528   -1.7966   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -2.6003   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   -2.5529   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    0.6468   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -0.2232    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534    1.1621    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.9784   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.7914   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -1.4657    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -1.9475   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135   -0.2363   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  1  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112053

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.42
13 -0.29
14 -0.28
15 0.14
16 0.14
17 0.14
18 0.66
19 0.06
2 -0.57
34 0.15
4 0.14
6 0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 20 hydrophobe
3 14 16 17 hydrophobe
5 3 4 6 7 8 rings
7 3 4 5 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001B5B500000150

>  <PUBCHEM_MMFF94_ENERGY>
55.6211

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340203111456271171
106641 1 12247385804836069871
11132069 177 18409729568974972720
11796584 16 17418380190163665991
12011746 2 18333732398936263295
12236239 1 18342461469700627569
12633257 1 14620516800109398847
12788726 201 17968650502642817481
12954195 1 18265616481027679636
13288520 33 18131356288748846602
13862211 1 18261386762843010099
14115302 16 17022912284237900227
14911166 2 18040156231514987032
14993402 34 18186802504005933691
15196674 1 18338799021742391589
15848700 24 18407760352555987052
15848702 151 18130795529181455662
16752209 62 17822285760904646904
16945 1 17894345605131047640
17349148 13 18334580148128929739
17357779 13 18187635916898544341
17862501 102 18130791169768343203
18186145 218 17677322939816311353
18222031 100 18408320003784620912
19141452 34 18201438107736840223
200 152 18060701693059694699
20374829 77 18411138030400855662
20871999 31 17968384459530671444
21267235 1 18336553798077790995
21637258 2 17489580169321134431
22713019 99 18408606980482588514
23379529 103 17905892827161344995
23402539 116 18409444804169448623
23557571 272 18338521832884742172
23559900 14 18130502041202453784
25147074 1 17460025180876433664
2838139 119 12757432808164495118
2871803 45 18260546714737461234
3286 77 17917995001028222160
335352 9 18409731759919834325
4325135 7 18334018315980218884
4340502 62 15267068055576099503
59755656 215 18341051813424997310
7495541 125 15984817181356274658

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.83
1.98
1.16
4.19
0.26
0.02
-4.69
-2.31
-0.76
-0.71
0.18
0.14
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
816.337

>  <PUBCHEM_SHAPE_VOLUME>
231.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
