94378
 OpenBabel05082101313D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -0.1401    2.7171   -1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -2.6073    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -1.1385   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.6054   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.8850   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    1.5242   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -1.7518   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    1.3457    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594   -1.5353    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    2.3074   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    2.6555    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.4361    1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.7463    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -1.8706    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.6277    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.4834    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -1.2649    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.8462   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.5279   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -3.4582   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    0.8345   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    0.8642    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -1.1174   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -1.1446   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.3589   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    2.5663   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.8067   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.5428   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    1.5045    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    0.3343    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5390   -2.1910    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.5163    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    3.0978    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    3.4562    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    1.7499    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.7242    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -1.1583    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.8776    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -1.8305    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -1.2064    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.5570   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    1.4330   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -0.4732   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -4.4951   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -3.2578   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -3.3229   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94378

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.45
11 0.06
12 0.14
13 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.28
3 -0.53
40 0.15
41 0.15
42 0.15
43 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
6 13 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000170AA0000015D

>  <PUBCHEM_MMFF94_ENERGY>
43.0682

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.597

>  <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17821733878734009242
10928967 22 18201433692647980663
12596602 18 16701737288966113371
12633257 1 16487253300756472029
12824470 246 18201156546750195680
13103583 49 17203339935370375843
13402501 40 18188494691620938899
13533116 47 17843676919180442447
13911882 115 18264486376537615489
14251731 5 18341609296042858007
14251740 57 18049162465273050579
14251757 17 17821732736657823699
14251764 30 17988937642798992694
14863182 85 18193831768000835240
14932701 244 9078820850608694129
15003188 100 8214150655211826825
15537594 2 18202003282430313831
20645477 70 18046889748915496781
20765182 20 17703514294385098895
20775530 9 18340198596849797703
21521721 280 18126005112171484048
21591331 117 18058748960424608351
21713013 43 18261385616213446789
2215653 11 18336531808055979071
23379529 103 18198342862251192134
235170 7 17458614627679950391
2838139 119 12324232884340790231
3737641 26 18342748390084257899
46194498 28 17678178411323474053
474 4 8286208249123192945
5486654 36 18201162048935494609
6328613 192 9871465470114562762
6433294 58 18411693301042812319
7987 15 18408325488837828523
88748 71 18337951173697431723

>  <PUBCHEM_SHAPE_MULTIPOLES>
393.98
10.96
3.6
1.52
12.04
0.97
0.38
8.88
-1.39
-1.11
0.06
0.47
-0.18
1.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
782.064

>  <PUBCHEM_SHAPE_VOLUME>
233.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
