240119
 OpenBabel05082101313D

 43 42  0  0  1  0  0  0  0  0999 V2000
   -0.0047   -0.1744   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492   -0.5524    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -1.5308   -0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6296   -1.7239   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -0.8023   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6441    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.7478   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.6083    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -2.4286   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.1743    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.6432   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    1.2862    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.9412   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.5602    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -3.2906    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    1.1909    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    2.9950   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.7651   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -1.5539   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.9691   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -1.1018    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.5221    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -1.7619    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -0.7696    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    2.8079   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    2.1818    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.0374   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.3391   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.9689   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    0.2003    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    1.7545    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.5758    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.1360   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    1.1199   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    1.2372   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -3.8654   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -3.4621    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    1.2809    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.2021    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    1.8984    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    3.6632    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    3.2303    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    3.2068   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  2  0  0  0  0
  9 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
240119

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
394
45
145
301
105
187
111
217
81
142
188
322
311
363
341
29
40
201
98
149
370
56
282
222
67
207
293
116
23
177
231
389
236
347
373
232
10
96
305
375
7
314
44
230
279
334
206
371
273
6
327
252
183
54
294
388
51
319
224
127
354
46
17
199
155
153
165
157
330
261
140
342
417
122
171
189
79
99
397
136
321
290
5
211
66
148
328
139
175
297
36
173
20
198
249
174
84
78
138
233
227
399
400
356
364
298
254
264
271
39
163
248
87
387
167
267
357
318
15
69
49
123
25
141
288
134
144
13
374
225
191
253
411
132
268
316
135
151
259
34
270
73
287
72
119
181
210
184
152
240
246
32
380
158
61
414
156
326
147
8
358
92
9
257
115
302
57
340
109
55
150
143
405
361
161
407
215
179
351
70
108
42
392
169
396
88
292
213
103
185
265
59
344
160
393
200
162
384
117
355
325
65
304
27
329
348
83
285
226
82
234
95
256
118
404
31
94
280
129
386
353
379
52
258
376
38
244
221
130
220
352
196
202
367
377
223
360
126
68
229
277
291
195
60
30
106
47
274
412
362
19
203
101
176
170
218
260
243
154
276
317
100
137
307
406
58
313
262
48
178
310
166
77
383
299
266
275
239
172
209
255
62
402
416
391
336
131
33
238
50
320
382
193
366
71
228
102
309
312
159
289
35
349
408
112
205
107
190
385
300
331
295
413
192
395
12
164
410
168
121
1
21
251
91
237
365
359
22
343
339
403
114
346
24
41
247
133
124
250
219
368
204
333
281
182
242
74
80
18
245
14
332
180
283
401
214
194
378
86
278
76
186
197
284
128
43
381
286
53
372
241
16
3
335
85
308
269
146
4
315
28
409
104
216
369
125
303
323
64
63
338
26
90
345
11
398
120
110
37
212
415
113
306
390
75
263
324
337
208
93
97
235
272
296
350
89

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.29
14 -0.28
15 -0.3
16 0.14
17 0.14
2 -0.57
28 0.15
29 0.15
3 0.42
36 0.15
37 0.15
5 0.14
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 14 16 17 hydrophobe
3 7 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0003A9F70000002D

>  <PUBCHEM_MMFF94_ENERGY>
36.6921

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17182796891476310748
12400797 292 18059001779448183189
13134695 92 17465076276943211434
13294875 104 18261949640309494874
13583140 156 17168411744890322097
14614273 12 18055077815674868074
15490181 7 18335428988338384522
15852999 172 18201421606641060064
16945 1 18341063964198525518
18186145 218 18341048510858669965
18981168 100 18342741853143845114
21041028 32 16823912439610676441
21524375 3 18188500085556088547
21639500 275 18265892467241550533
21947302 44 18343024367650438428
23402539 116 17840305523928813894
23558518 356 18045784752155508600
23598291 2 17699847311558543877
238 59 18189879942879738525
25 1 18120385267237571943
2748010 2 18337408070539497639
3060560 45 18197213642249629623
3524813 1 18187937122691567428
474 4 18411981325997727593
495365 180 18120356680310367829
57483677 104 18341897329345147184
58051976 378 18340756101174629637
7364860 26 17977387135884084691
81228 2 17973170809397044107

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.34
3.47
1.33
1.82
1.23
0
-3.78
-0.23
0.01
0.12
-0.03
0.06
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.251

>  <PUBCHEM_SHAPE_VOLUME>
205.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
