160647
  -OEChem-05042415303D

 31 30  0     1  0  0  0  0  0999 V2000
    5.1041   -0.0764    0.0514 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.4244    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    1.0504    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.4846   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.5620    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    1.4699    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -0.8740   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -1.2609    1.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    0.9010    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434    0.2832    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1774   -1.6992   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.3476   -0.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3874    0.4384   -0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2035    0.4866   -0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6176   -0.4691   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -0.3030   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    0.2850   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -0.5064   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.7931   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.2415   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    1.0115    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -1.2525    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.9330   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -1.0848    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.7696   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.0339    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.6754    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    2.0190   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -1.3006   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.7539    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910   -0.2069   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160647

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 -0.65
11 -0.57
12 0.28
13 0.28
14 0.28
15 0.06
16 0.28
17 0.51
18 0.72
2 -0.68
26 0.4
27 0.4
28 0.4
29 0.5
3 -0.68
30 0.5
31 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 18 anion
4 1 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0002738700000002

> <PUBCHEM_MMFF94_ENERGY>
0.6806

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.169

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 17917993897078955214
12236239 1 18410854360621815283
13288520 33 18272371971047689557
13533116 47 18335978680434723114
13690532 89 18260265248234588626
13862211 1 18260263049121967690
14123238 8 18186801378750895214
1420 363 17847065484266006375
14251718 22 18342739632888281136
14251732 16 18270678787354355880
14251764 18 18334852832130349466
14251764 46 15770059432469210628
17834072 33 18335419067058629282
17834076 25 17561363989501195780
17862501 102 18410572890209090841
19489759 90 18409448081413994977
200 152 18344145895079866729
20645477 70 17386279892804609226
21150785 3 18114190769419783238
21267235 1 18409455821419919791
21709351 56 18186513333170561061
220451 1 18259989262215825163
23035841 295 18342176666045342499
23402539 116 18272083911970458429
23536379 177 18334574629085385481
23557571 272 16701751470452363009
23559900 14 18342170120209209041
34797466 226 17275111669365429628
42788 4 18342457041177895004
4463277 17 18409729564590431885
67856867 119 18266740358089477733
7495541 125 17131546249439302459

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
15.22
1.29
0.88
2.69
0.08
0.02
1.73
0.1
-0.34
-0.04
0.7
0.04
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.275

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$