123689
  -OEChem-06042102383D

 34 33  0     0  0  0  0  0  0999 V2000
   -4.7291   -0.2307    1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    0.1629   -0.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.0609   -0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -0.9337   -0.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    0.6887   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.8447    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.4065    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    0.3122    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.2998   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -0.3878   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.2610    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -0.7159    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771   -2.1247   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    1.0987   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.3776   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.4306    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.9119    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.4671    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    0.9867    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.1045    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    1.3763    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.8265   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    1.8626   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.7290   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    0.0341   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -1.4510   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.7032    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.7951    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -0.5607   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5152   -0.8852    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -1.9239   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252   -2.6709    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -2.1028   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.6424   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123689

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
11 0.27
12 0.57
13 0.06
2 -0.9
22 0.36
29 0.37
3 -0.73
30 0.36
31 0.36
4 -0.99
6 0.27
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001E32900000001

> <PUBCHEM_MMFF94_ENERGY>
-4.7502

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 8502370006251171582
11287383 113 18411979174656553000
117890 112 9511464424882835566
12091667 2 16950567640862392956
13288520 33 18408322185686075029
13740256 8 18412544344532955864
14123255 352 9871749096025817616
1420 363 18343303656810321342
14251718 22 18113618984971919084
14251732 16 18339357565624103600
14251764 75 10884721411230311239
14455015 7 18060702767276285462
14729087 3 8718824272227279254
15501527 16 9079119977051385535
15880784 105 18201438142170230507
17834072 33 18186524319586296436
17834076 25 10447925070928991552
200 152 17022620862338673020
20281389 69 11095887059880899858
20621476 21 18131082506586649718
20621476 66 8502386558923827031
20645477 56 8502652623583850501
20645477 70 13840535221486555056
20767249 213 11600005449277636145
21054139 6 17822287998830827090
21150785 3 15357988884254163562
21426921 1 18261107418497541693
220451 1 18114184073697734712
22896161 15 18409166649814192556
23402539 116 16805602538539944068
23402655 69 12901811823169561655
26918003 58 17917712400854333049
3014965 18 8069761706443348128
351380 3 18186801404800546931
49783359 22 18343016705143854758
57483677 66 18261388919501992570
59345605 10 18412541041534300175
7062679 117 18186241736191427618
7062679 6 10591764311572205106

> <PUBCHEM_SHAPE_MULTIPOLES>
246.72
14.94
1.5
0.82
16.08
0.39
-0.08
7.82
-0.94
-2.03
0.12
-0.44
-0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.384

> <PUBCHEM_SHAPE_VOLUME>
157.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
