21977428
  -OEChem-04262418553D

 32 33  0     1  0  0  0  0  0999 V2000
    5.2444    0.2897    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.0935   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.9682    1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    2.3780    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.5331   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    0.0689   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7730    0.4828    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0325   -1.0006   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -0.6848    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -2.1667   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.6827    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.4002    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.0894   -0.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5842    1.3226   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    1.4974   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.4861    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.9619   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.9963    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -1.3917   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -0.5484   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.3117    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587   -1.2194    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -2.7391   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -2.8517   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.2187   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -2.5391    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.6921   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    1.6841   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    2.0749    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -0.0094    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -1.5740    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    3.0502    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21977428

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
12 0.66
13 -0.05
14 -0.05
15 0.66
16 0.38
2 -0.43
27 0.1
28 0.1
29 0.1
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
014F595400000001

> <PUBCHEM_MMFF94_ENERGY>
20.5834

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113333098373095573
10680689 15 18341057397372722002
11405975 8 18337954481228256362
12173636 292 18343016670783928236
12186901 62 18272934929174398551
12403814 3 18270971253247504467
12932764 1 18059568122652777314
13024252 1 17458623441248402595
13214271 11 17967534570921811572
13296909 8 17894635854957760245
14289901 80 18409730694636251394
15309172 13 16153428350533008938
15534591 1 18333732390304117787
16945 1 13829267404897222423
1741750 31 18271246006278604648
18186145 218 17676203546859008966
200 152 17604142752358574839
20645477 56 18341900666460863648
20645477 70 15984836904610710052
20871999 31 18131062757835905039
21061003 4 13623543354422143911
21339142 149 18113623420998110882
22094290 60 18271525398407283546
22959321 105 18201722890122854314
2306618 200 17989212555270961491
23380061 127 18335980956302931942
23402539 116 18261669393213558382
23557571 272 18201451293534196388
27216 239 18409738348035857753
4175511 318 18131071536659309316
5104073 3 18333447643358913208
6049 1 17560508629383875210

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
8.28
1.95
1.16
13.22
0.47
-0.02
2.42
-0.23
-2.45
-0.21
-0.55
-0.12
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.752

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$