5280893
  -OEChem-04252408323D

 56 55  0     1  0  0  0  0  0999 V2000
    1.3251    3.2085   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    3.0344   -1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -3.6483    3.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -1.5045    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    1.6782    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.8593    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.4530   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    2.1061    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0286    0.3476   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -0.8869   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    2.3686    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.6720    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.1443   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -2.7005   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -3.2356    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.9916    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -1.6028   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.2597   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -0.9597   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.1173    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    1.2986    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.0464   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924    0.5401   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -2.6869    2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.6080    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    2.5807   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    2.7195    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.9893    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.4885   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -0.4518    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    1.2087   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    1.2414   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    0.3036   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.7999   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -0.9445   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -0.8573   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    3.2156    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.8428    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.4028    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -1.6113   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -3.2832   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -3.4078   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -3.9588    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -3.7562    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    2.8381    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.3218   -3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -2.0102   -2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.6971   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -0.2026   -3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -0.5417    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -0.4787    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    1.6090    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    0.3814   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    2.6406   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723    1.3889   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -3.2800    3.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2 54  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  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 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 24  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280893

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
11 -0.29
12 -0.15
14 0.14
15 0.06
16 -0.15
17 -0.29
18 0.28
19 -0.29
2 -0.4
20 0.28
21 -0.29
22 -0.29
23 -0.29
24 0.66
3 -0.65
37 0.15
38 0.15
4 -0.57
45 0.15
46 0.15
49 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.5
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 13 14 15 17 hydrophobe
4 5 6 7 9 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>
0050947D00000006

> <PUBCHEM_MMFF94_ENERGY>
15.4126

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17169843158927195317
13947920 75 18202275923339654810
14251751 93 17988928833831396601
15664445 248 15022465867276770820
20600515 1 17400308763115468152
3493558 16 15336052346936738862
35225 105 17688894337478429415
445580 44 16897584241241298171
445580 8 18129652003039910755

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.16
4.41
3.04
4.11
0.46
-1.21
-1.69
3.58
0.66
-1.16
0.01
2.64
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.846

> <PUBCHEM_SHAPE_VOLUME>
288.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$