7020333
  -OEChem-06042102473D

 36 35  0     1  0  0  0  0  0999 V2000
   -1.3817    1.4490    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.9786   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674   -2.1941    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    0.3370   -0.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    3.0341   -0.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.3342   -0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -1.2842    1.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -0.2538   -0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.1712   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.5755   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3162   -0.3499    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    1.1218    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.7615    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -0.1783    0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5921    0.8041    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -1.5375   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.6207   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    1.6431    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    1.5465   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    1.1711   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.7284    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368   -0.8299   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -1.8525    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -0.3080    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.3289    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    0.1284   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    3.3006   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    3.4386    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    0.4347    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.7779    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    0.9635   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -2.8599   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -1.6266    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -1.4538    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540   -0.4681   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    0.2441   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020333

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.33
12 0.57
13 0.25
14 0.36
16 0.66
17 0.55
2 -0.65
26 0.37
27 0.36
28 0.36
3 -0.57
32 0.5
33 0.4
34 0.4
35 0.4
36 0.4
4 -0.73
5 -0.99
6 -0.7
7 -0.85
8 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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 16 anion
4 6 7 8 17 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
006B1F2D00000001

> <PUBCHEM_MMFF94_ENERGY>
28.4929

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.863

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17821727213108555980
11045977 3 17561357392067458776
11046707 91 18411697681771745465
11056379 131 18266184933319308956
12596602 18 13830124009854024550
12633257 1 15410615934248991611
13740256 8 18336549403545310883
14123255 352 9151175354749311378
14251732 16 18342734157432759040
14251752 14 17531518785604903333
15415430 10 18409730676928711843
17834072 33 18409452501098918244
17834072 8 18335132082319353613
193927 3 18340778134103955615
200 152 17676210143570021024
20374829 77 18335416863661226761
20621476 91 18337653283793169930
20671657 53 18262240027095353573
20871999 31 18040988532211456381
23402539 116 18334011679327220802
23557571 272 17987244330984770028
23559900 14 18272361001374707545
23622692 118 18270958081105021439
26918003 58 18131067117322772929
351380 3 18407758153095310419
5486654 36 18188221995767806379
559249 180 18410571774108593407
58143232 49 18410857672078712141
7495541 125 18201714055860462592

> <PUBCHEM_SHAPE_MULTIPOLES>
307.34
12.14
2.27
0.96
11.81
0.63
0.09
-7.55
0.06
-2.18
-0.35
0.11
0
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.828

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
