6992654
  -OEChem-06042102473D

 42 41  0     1  0  0  0  0  0999 V2000
   -0.8788    1.2771    1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -2.1092   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262   -2.4978    0.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    0.2186   -0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    2.9922   -0.5583 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.2505   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -1.2075    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -0.0725   -0.8385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.6183    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -0.3650    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3022    1.5366   -0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7028    1.1565   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.0049    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.3648    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.1436    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    0.9287   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.7456   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.7536    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5101   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    1.5687    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.5428    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.1729   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.5875   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    1.5909    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    0.0542   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -0.7989    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -0.8069   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680    0.9444    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876   -0.1310    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -0.7151    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    0.0298   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    1.6602   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    1.3524   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -1.8472    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.3395    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    3.3589    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    3.2411   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -3.0103   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -1.6022    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891   -1.3504    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296   -0.2647   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    0.4574   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992654

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.36
11 0.33
13 0.57
17 0.66
18 0.25
19 0.55
2 -0.65
25 0.37
3 -0.57
36 0.36
37 0.36
38 0.5
39 0.4
4 -0.73
40 0.4
41 0.4
42 0.4
5 -0.99
6 -0.7
7 -0.85
8 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 7 donor
1 8 donor
3 2 3 17 anion
3 9 15 16 hydrophobe
4 6 7 8 19 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006AB30E00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0515

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17131824335623792226
10803635 8 18187077330568578855
11045515 52 17894628137123712452
11045977 3 17418086642096793594
11046707 91 18412542119871622426
12553582 1 18261098673621698010
12596602 18 13542453268283613070
12788726 201 18115863001740992272
13740256 8 18335987557414263482
14251731 8 18408602552471377165
14251752 14 17603860053516248732
15537594 2 18333452023561221786
17492 89 18048878786661547411
17834072 33 18334298678085522308
17834072 8 18334851702306219213
18186145 218 15430033305221420837
19489759 90 16630526207106655273
200 152 17749111071801010608
20374829 77 18408037412121603616
20600515 1 18059590078320223121
23035841 295 18412548682856197706
23402539 116 18333447638736988362
23557571 272 17987525819004605604
23559900 14 18200867469834371712
23566358 27 17752218437732321821
23622692 118 18199743829481071487
23622692 88 18342178864973483581
26918003 58 18131068229566250328
2916195 48 10881405361310983142
314173 85 18201720630801621916
339767 52 18412538799783067214
351380 3 18260265248440616138
5104073 3 18200038476847789417
5283173 99 17676762055437023396
54446538 1 9799687091447217626
5486654 36 18261402208157381963
559249 180 18411133637240259495
58051976 100 18334572490930104879
59755656 520 11815607549927965521
7226269 152 17632018538157198625

> <PUBCHEM_SHAPE_MULTIPOLES>
348.5
13.77
2.16
1.07
17.59
0.1
0.08
-5.17
0.4
-1.64
-0.4
-0.51
0.01
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.566

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
