5280892
  -OEChem-04232418233D

 56 55  0     1  0  0  0  0  0999 V2000
   -0.3799   -2.7745   -1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.6404   -2.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    2.1984   -2.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.6411   -3.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    0.3851    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.3075    2.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -1.1019    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462    2.7908    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -1.9971    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -3.2867    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -2.9721   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -2.4388   -0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2573    3.7129    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.0243   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    2.2974    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -2.7194    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    2.2903   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.0147   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    0.2792    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -1.8373    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    1.1530    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -1.1965    1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.1346    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    2.0044   -2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.6529    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    0.5599    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.0386    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.1405    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -1.3208    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.2810    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    3.0680    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.9594    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -1.8410   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -4.3517    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.1843    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -3.5676   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.3746   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    3.4910    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    4.7573    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    3.6005    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    0.9809   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.6464   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    3.3541    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    1.7202    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -3.7638    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.6470   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.3383   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    2.5852   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.4553    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    0.6055    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.8025    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    1.0838    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -1.5251    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -3.1672    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.2213   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    2.0105   -3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 55  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 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  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 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  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 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280892

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.14
11 -0.29
12 0.42
15 0.14
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.4
20 -0.15
21 -0.29
22 -0.29
23 -0.15
24 0.66
3 -0.65
33 0.15
36 0.15
4 -0.57
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
56 0.5
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 14 15 17 18 hydrophobe
5 5 6 7 8 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>
0050947C00000001

> <PUBCHEM_MMFF94_ENERGY>
12.3021

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18191029095512258536
12539773 59 17838614818252307582
12633257 1 18048040674947816544
12788726 201 17693401213702058248
13965767 371 17687761440975312899
20764821 26 16751842737733036786
21133410 90 17913743258620861533
21860390 5 16694709983265737075
35225 105 17418086624584848720
5282274 181 18194975032301687312
539174 4 18189629400141117303
550186 7 17344932882337921520

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
7.17
5.32
3.14
4.01
0.08
1.94
-0.26
-5.24
-2.77
-0.49
-1.38
-3.03
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.404

> <PUBCHEM_SHAPE_VOLUME>
289.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$