20976709
  -OEChem-04252423593D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.9988   -2.0540    1.2650 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -1.0453   -0.9512 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    1.3826    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    2.2437   -0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    1.4821    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.3724   -0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.1384   -0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.4869   -0.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0283   -0.1239   -0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1554   -0.6650    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.4866    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -1.0450   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    1.2919   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.5110   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    0.7613    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -2.1759   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.7253   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.0482   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4975    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -0.8276    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    0.0698    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -1.0071    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.7450   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -0.0495   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    0.4439    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.3477   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385    2.3062   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.6445    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20976709

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.23
12 0.23
13 0.66
14 0.29
15 0.66
18 0.36
2 -0.46
27 0.5
28 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 -0.9
8 0.5
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 3 4 13 anion
3 5 6 15 anion
4 2 11 12 14 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0140144500000001

> <PUBCHEM_MMFF94_ENERGY>
18.6834

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 12463567374389845395
11127187 94 11023831643491585419
11128504 68 14476957908887138426
12006461 19 8142075472797583494
122479 349 18409731759334525062
12596602 18 16660652890095634872
12633257 1 17676486168170053436
14123255 352 18342175587776390556
14178342 30 17749678466645358458
14251710 61 7997971284391383270
14251764 38 18342462512966944856
14252887 29 14417845935243742426
18186145 218 17988379104067127918
193927 3 10881400898649824364
19782 4 18343860026520475790
20281475 54 8862650326619169855
20621476 82 18334574607663725349
20645477 56 18412832382177691783
20645477 70 17489036959407054382
20871999 31 11815902244781799611
212916 134 18040714749183731571
21713013 43 9871476417458835338
22926399 37 17346599660186476427
22959321 60 18410577305483158270
231179 274 18131072645436299670
23402539 116 18261389014081366199
23500284 214 18408889516374256359
23557571 272 18338250352291927207
23559900 14 18262249819974528430
27216 239 18411419552780455659
4028521 119 18131351899366162144
548570 60 18341613702695309844
57096353 35 14764348210662922646
90316 7 16588023511092548167

> <PUBCHEM_SHAPE_MULTIPOLES>
287.93
10.51
2.11
1.19
9.11
0.21
0.23
6.12
1.92
-1.63
0.21
0.43
-0.21
1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.628

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$