69522
  -OEChem-06042102363D

 28 27  0     1  0  0  0  0  0999 V2000
    3.3166    1.6175   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.2123    0.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -1.7784   -0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -0.3437   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.3636    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    0.2564    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.1794   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.3762   -0.4648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3913    0.4754    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855   -0.1383   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.3154    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.4064   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.2880   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    1.4362    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    0.2637    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.1946    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    1.3293   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.0727   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -1.2568   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.3279   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.5452    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    0.3949    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -0.0456   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -1.2003    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    0.3679    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -1.8407    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -2.1836   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    2.0600   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69522

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
11 0.66
2 -0.57
26 0.36
27 0.36
28 0.5
3 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 11 anion
5 4 5 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010F9200000001

> <PUBCHEM_MMFF94_ENERGY>
2.3223

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18273216395924969965
11287383 113 18187086191507960737
114248 4 14764626421822833441
14123238 8 18130787867582012213
14251718 22 16702015413947083797
17834072 33 18343017843958800919
17834076 25 18342459248421800572
20279233 1 17967541163986969323
20645477 70 18341614755004878871
20719005 15 18411700984933898929
20724930 37 17095521794547962858
20767249 13 18187363234046812203
20828058 21 15913331286536757537
22485316 2 18411135827699817759
23402539 116 15791726426076450295
23402655 69 18273214179748446501
23532345 1 18408047316184293441
4047638 21 18187648024474602760
42 15 15430032145437553225
42788 4 18408040711157653237
449060 50 18408044030782244861
449060 62 18342179981306381812

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
10.71
1.1
0.69
9.85
0.11
0.01
-0.92
0.45
-1.06
-0.07
-0.07
-0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.876

> <PUBCHEM_SHAPE_VOLUME>
133.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
