16821
  -OEChem-04152408353D

 36 36  0     1  0  0  0  0  0999 V2000
    2.9434    0.7349    0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    2.0141   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -0.6387    0.4231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3888   -1.0941   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.2981    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.3758   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -0.7378   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.0815    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -0.3734    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.3813   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896    0.4178    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.9307   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -0.0266   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204    0.7469    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -0.7146    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -2.1630    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -0.9572   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    0.7727    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.4331    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -2.3308    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.5733   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -1.8020   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.6239   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.0154    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    1.1434    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -0.4814   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.4321    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -1.4473   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.2669   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    0.3200    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    1.4826   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879   -1.0937   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    0.0879   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    1.8154   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2584    0.3886   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3787    0.6226    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16821

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
3 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 1 3 6 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000041B500000001

> <PUBCHEM_MMFF94_ENERGY>
2.7708

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17894631456694951564
11287383 113 18334859433020589571
12714333 28 18201718457584749155
13081056 2 18260264131585361396
13167372 99 18340770330301398777
13533116 47 17168135681250534739
13955234 65 17968649424468850906
14123238 8 18273494564030161231
1420 363 17749113270961403299
14251718 22 18412543228506155567
14251732 16 18334860567319210627
15048467 5 18412262848376807785
155225 6 17607819601374583220
16079462 125 17530953679989375821
17834072 33 18202560700808755239
17834076 25 17917991668449903439
20281389 69 18187363199835098245
20621476 66 18272655607052352681
20645477 70 18270964535934997662
20767249 213 18410856560420504843
21130983 4 18411422804682589465
212847 35 18273212006457870200
220451 1 17203327810952382815
22896161 15 18336547218377881867
23081809 10 17917987257745408815
23402539 116 18131625691200274991
23402655 69 18271524290674889038
23532345 1 18409169904851147162
270888 7 18119531196650559684
29717793 49 17704077274402758006
300161 21 18202558501331968323
3545911 37 18259705592410540942
42788 4 18410011022935678603
4463277 17 18410855448087499577
465052 167 8142085377023979016
522135 26 18341612603584602106
5374978 207 17749101184627948816
542803 24 18412543206672506039
54446538 1 18412825755006198337
6025842 7 18342459210242524486
8209 1 18202281386369373423

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
17.3
1.29
0.67
22.67
0.35
-0.01
4.98
0.36
-1.94
0.11
0.1
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.44

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$