5280778
  -OEChem-04232406193D

 56 55  0     1  0  0  0  0  0999 V2000
   -0.6845    0.6413   -2.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.2891   -3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646   -1.2165    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.3624    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -2.7090   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.7909    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    1.4957   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.6748   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    1.8487   -1.8239 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0892   -2.3473    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -3.2015   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    0.4088   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -2.2090   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -3.3097    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    2.5887   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -1.0399   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    0.2722   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.4140    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    2.1717    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    1.0169    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    2.9427    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.2674    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053    1.4398    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    2.5423    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -3.6736   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -1.9729   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -1.8148    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -3.5043    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    2.4273   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.9411   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    1.1981    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.2802   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    2.5024   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -1.4543    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -3.1419    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -4.1670   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.4710   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    1.3488    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -0.1317   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -3.1111   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -4.0747    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -3.5816    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.3574    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    3.5486   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.0301   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.8836   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.1440   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.2185   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715    1.2458    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    3.8945    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    0.7874    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.5448    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    1.9708    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.2024    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -0.4695   -3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217   -1.7446    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 55  1  0  0  0  0
  3 18  1  0  0  0  0
  3 56  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280778

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
323
303
252
23
306
200
197
59
125
154
213
45
188
27
332
229
139
48
270
151
295
110
268
255
68
280
112
305
143
129
8
122
262
196
92
131
60
238
324
152
136
207
302
96
289
47
75
307
97
25
208
220
273
313
40
66
199
34
231
284
90
164
26
223
243
123
101
149
298
33
234
1
253
21
140
277
195
312
191
158
319
217
266
301
70
46
282
296
14
227
329
50
148
335
3
237
247
91
272
275
38
304
169
286
150
156
190
260
2
128
183
63
245
186
287
250
274
153
22
225
279
254
20
141
17
325
294
89
15
178
322
182
326
69
235
121
215
36
251
203
239
147
300
214
216
57
134
77
159
249
61
258
155
314
19
209
104
72
93
264
62
327
171
86
212
5
135
331
98
31
288
65
120
52
315
310
219
309
74
261
271
12
127
81
316
176
133
175
37
291
248
242
192
236
24
111
336
181
58
166
118
138
267
100
281
102
318
124
179
174
165
170
55
257
172
54
311
185
226
41
64
211
144
43
205
39
87
221
333
278
299
321
240
107
230
269
109
30
99
330
241
206
222
210
11
233
218
95
184
283
163
9
276
49
328
224
308
259
4
114
297
177
105
160
84
292
146
167
168
103
334
42
53
232
51
244
29
263
142
108
67
265
161
28
113
80
10
71
317
88
32
126
202
256
198
246
83
201
6
189
79
173
204
187
94
44
116
137
145
16
193
228
130
106
85
56
76
73
115
119
320
117
290
35
162
18
78
82
194
13
285
132
157
180
293

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
10 0.14
12 0.06
13 -0.29
15 -0.29
16 -0.29
17 0.28
18 0.66
19 -0.15
2 -0.4
20 -0.29
21 -0.15
22 0.28
23 -0.29
24 -0.29
3 -0.65
4 -0.57
40 0.15
44 0.15
45 0.15
48 0.15
49 0.15
50 0.15
53 0.15
54 0.15
55 0.4
56 0.5
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
5 5 6 10 11 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050940A00000007

> <PUBCHEM_MMFF94_ENERGY>
15.1741

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 17168134637731964050
12596602 18 17489870466492817993
13402501 40 18409451383827315667
15537594 2 17917704713137647748
20764821 26 18267850843827693038
3524813 1 18334297526554524818
392239 28 18339088064383237531
5282274 181 18265611181253794531

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.47
4.41
2.24
4.96
2.18
-1
2.41
2.58
-1.4
1.05
1.05
-1.14
2.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.012

> <PUBCHEM_SHAPE_VOLUME>
288.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$