7020164
  -OEChem-12282219103D

 34 33  0     1  0  0  0  0  0999 V2000
   -4.5033    1.4580   -0.7218 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -0.7302    1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.5737    1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -2.3493   -1.0901 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3809   -2.4697    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427   -0.1267   -0.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    2.0325    0.0754 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6231    0.9028   -0.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3916   -0.4191   -0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8879   -0.3809    0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2773    0.8402    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.5240   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -0.3942   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.3691    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -1.8798    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    1.0497    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    1.1429   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -1.2416   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.1252    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.5695   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485    0.2936   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.6388   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    2.9136    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    2.1887   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.8651    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    0.2781   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -1.3899   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -0.0988   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -0.6625    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.6252    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.9209    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    1.6263   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8093    1.3031    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035   -0.0139    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020164

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.19
11 0.57
14 0.23
15 0.91
16 0.23
2 -0.68
22 0.37
23 0.45
24 0.45
25 0.45
3 -0.57
31 0.4
4 -0.9
5 -0.9
6 -0.73
7 -0.85
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006B1E8400000001

> <PUBCHEM_MMFF94_ENERGY>
25.1963

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18408042888547810279
124424 183 18202850958724560828
12500047 106 18340764965654857908
12592029 89 18189053105882732115
12932764 1 17842848990575895310
13296908 3 18200318848308087070
14115302 16 18409456894623725884
14911166 2 18343023267948822172
15099037 51 18342177739074815286
17834072 14 12391511988249548075
17834072 8 18412549782024823932
18186145 218 18271231773263576157
187816 3 17989489589283298633
200 152 12679459763853051637
20645477 56 18335416923743854733
20645477 70 17846789524459749484
20681677 155 18260551143244414818
21069387 34 16200156486479999364
212847 35 18412824677064592865
21501502 16 18266450087187932662
21524375 3 18411134702360162583
22218785 32 18341611499614217207
22713019 99 17988642960918795397
23402539 116 18060413604139595885
23558518 356 17682395102297295745
23559900 14 18201438099790379640
25 1 18341611465307265205
31174 14 11963396275266247030
347723 3 16128657414832706415
366044 4 18412263913581457831
495365 180 17703778254532265304
57426455 114 18271798029887823008
58051976 100 18334296491319401846
59755656 215 18200315390796208221
621550 34 12035446138373539312
633830 44 18341604911203262365
6430166 295 18335977593232749917
69090 78 18412539925138144055
74978 22 18271525407102557344
7832392 63 18114464573363850780
81228 2 17901930170100357435
81539 233 18116146680536662991

> <PUBCHEM_SHAPE_MULTIPOLES>
299.68
10.23
2.16
1
5.65
1.13
0.04
-4.39
-1.32
0.54
0.2
-0.24
0.16
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.579

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$