5280398
  -OEChem-04162402433D

 22 21  0     0  0  0  0  0  0999 V2000
   -1.7664    0.9542    0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    1.2784   -0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -0.8115   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    0.9622    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    0.7466   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.3002    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.7895   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.0928    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -0.7880   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.1503   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.3874   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189   -0.1013    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.3669   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.1879    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.4530    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -1.3958   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -0.8855   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.7801    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.3987    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    1.3781   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301   -0.3688   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.4266    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280398

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 -0.14
12 0.66
13 -0.14
14 0.71
19 0.15
2 -0.57
20 0.15
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 0.12
8 0.45
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 anion
1 9 anion
3 3 4 12 anion
3 5 6 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0050928E00000001

> <PUBCHEM_MMFF94_ENERGY>
17.8502

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.147

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 12895064145805488550
11401426 45 18410292519070623791
12236239 1 18410572881677340883
124424 183 17168147853667651717
12815109 37 18040714779290479676
13081056 2 12247681565327713618
13533116 47 18412260602251739922
13690532 89 18334012795892045743
14123238 8 18341895198956796991
1420 363 13398632779214399983
17834072 33 18342455980273480724
17834076 25 18131351920740745886
200 152 18412823594916930823
20645477 70 17749664096328071994
20767249 13 18410009940166128655
22485316 2 17967812764870783066
23402539 116 17988920063887915069
23557571 272 16128109883184565888
265663 24 18342175565890136383
366044 4 18410292527386829875
4047638 21 12175618486938119910
42 15 18408886217976529578
42788 4 18343302574093492822
5374978 207 18114455717742361064

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
11.96
1.07
0.73
1.57
0.03
0.01
-0.91
0.71
0.05
0.02
-0.1
0.06
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.31

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$