5282814
  -OEChem-12282222273D

 44 43  0     0  0  0  0  0  0999 V2000
    5.5467   -0.5869   -0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.7847   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    2.3153    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.3694    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    1.4036    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    3.2402    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.2799   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    2.8334   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.3446    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    1.4184   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    0.2361   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    0.5009   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -0.9155   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.8868   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -2.7728   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -3.7486    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -3.5563    1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -3.2598    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    3.3255    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    1.9359   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    1.3529    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    2.7661    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    1.7834    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.4033    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    4.2797    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    3.2317    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.2760   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.9186   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    3.0062   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    3.4967   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.6577    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.7227    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    1.1465    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    0.7848   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -1.0754   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -1.1027   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -1.8629   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.6822   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -2.8084    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -3.6787   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -4.7642    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -3.6844    2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -3.1410    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -3.1278    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282814

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 -0.29
18 -0.3
2 -0.57
33 0.15
34 0.15
37 0.15
38 0.5
39 0.15
42 0.15
43 0.15
44 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509BFE00000001

> <PUBCHEM_MMFF94_ENERGY>
4.0522

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
12712778 12 18193251161789834002
13941206 138 18262241023359168802
14251740 79 18411983563543248286
14251757 5 18192161592758094622
14289585 56 17242175635425394118
14916288 52 17980193411759623279
14931854 50 18410562977282511447
15322534 239 18267310833184440750
167882 2 17545314177943240173
18785283 64 16755796582022318545
20765182 114 16971391622346806391
21141583 151 18123179375508073867
338550 245 18192143790340387250
474144 1 17970606529058702667
5282940 2 18120649132896218523
7987 15 17035282022532801379

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
8.6
5.52
1.43
12.83
3.99
0.01
-2.08
4.46
-4.45
-2.48
0.07
0.13
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.958

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$