522404
  -OEChem-10091915463D

 31 30  0     0  0  0  0  0  0999 V2000
   -0.6335   -0.4689    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    1.6351    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -1.4461    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -0.4968   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -1.0001    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    0.1170    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    0.3968    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.2665   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -0.3604    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    0.5456    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    0.4155    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -0.2195   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993    0.6153   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -1.3712    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -1.6568   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.6336    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    0.7414   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.7409    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    0.6135    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    1.3592    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -0.0977    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.2096   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    0.5070   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.3382   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.0136   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.9883    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    1.1857    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.1945   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -0.0352   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.2873    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763    1.1906   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522404

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.06
11 0.66
12 0.45
13 0.06
2 -0.57
3 -0.57
6 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0007F8A400000001

> <PUBCHEM_MMFF94_ENERGY>
11.9117

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17458063785619085507
10912923 1 17704071802229469786
11287383 113 15936416675401662892
11401426 45 18409727382704613590
114248 4 15936412255806371258
12091667 2 17385722512642652267
124424 183 18408602582894850741
12815109 37 18410855473319005828
14123238 8 17775003496465874606
14251731 8 18113617893380293527
15242433 33 18409730677350984406
17834072 33 16200145538661193512
17834072 8 18260259746676914389
17834076 25 17489873738920339139
19489759 90 15841835534319072667
200 152 17989485225701825963
20621476 66 18189052006772583085
20645477 70 18337390440411469278
20767249 13 18202843257663569831
22485316 2 18410571807867049022
23402539 116 16056879122243984249
300161 21 18409722989369872618
42788 4 18408886247940904982
4990 188 13117997790801211458
5374978 207 18410005538473445112
68521 5 18409167675499623284

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
12.98
1.09
0.85
3.31
0
-0.03
-0.44
-0.39
0.45
0.02
-1.21
0.1
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.713

> <PUBCHEM_SHAPE_VOLUME>
156.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$