1332849
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39
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16
8
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8
7
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6
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6
1
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12
16
30
16
18
33
10
11
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12
15
14
24
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29
19
31
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1
1
2
5
10
1
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-2.4724
0.1931
-1.1104
-2.9473
4.5353
1.8193
-0.3663
1.8775
-3.9973
-2.6621
-4.0386
-1.7637
-5.2037
-5.2172
-2.2861
0.5196
-0.6779
2.4737
0.6207
3.9435
4.8065
6.0862
5.8674
-6.1251
-5.151
-5.2952
-4.9454
-5.8089
-5.858
0.0249
-0.5248
-1.4432
2.5234
0.9759
1.3938
0.4891
4.5792
7.0479
6.5182
-2.2449
-2.8662
1.9514
2.6175
-1.1222
0.7191
-0.677
-1.1946
-0.1773
0.3168
-1.554
-0.7014
0.687
-2.448
1.7083
-1.5381
3.3144
-0.1253
3.377
-0.1216
0.7397
0.2362
-0.897
0.1224
1.4559
1.1818
-3.5029
-2.3551
-2.1844
0.2211
3.7044
3.9105
-1.8273
4.4078
2.7773
2.9641
1.6211
0.6477
-1.6161
0.1995
-1.5132
-0.551
0.6483
-0.3229
0.9494
0.097
-0.3676
0.2197
0.1635
0.2441
0.1482
0.2479
0.3002
0.1257
-0.5374
-0.6272
0.3376
-1.4027
0.3385
0.9063
0.5722
-0.176
0.0748
-0.5302
1.2205
0.4131
-0.6167
1.1484
0.3672
0.385
-1.1361
-0.8349
-1.4874
-0.9125
-2.4083
1.4884
0.8427
-0.6517
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0014567100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
53.83
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.638
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18271514412772224890
10670039 82 18262816085985061316
1100329 8 18119530092242363371
11014199 57 17765705111804743934
11595378 159 18116689916716647392
12011746 2 18411692167371555549
12107183 9 17686329872672778706
12236239 1 17748826328296249850
12403259 415 17846773027506280738
12596602 18 17676203606835453858
13140716 1 18267030638344523153
13402501 40 18272088288114897482
14117953 113 18337392647739570197
14341114 176 18410296912843429138
15196674 1 18410575136287368457
15961568 22 18262241127266858364
167882 2 17900263301735508973
18336668 15 17967814984968241348
19784866 170 18413109433607158235
200 152 14129057019194562834
20642791 13 18342182125149008299
20642791 178 18335434499388301037
21033648 29 17917698120035313938
21267235 1 18336833095316431923
2297311 6 18409455790727453326
23402539 116 18409725175381879159
23557571 272 18340493265955141340
23559900 14 18339915013408018313
24941158 1 13457942837145491476
335352 9 18408322194840525285
34934 24 18336260142563344195
350125 39 18343022220129919296
3524813 1 18202274806041639520
4214541 1 18412825759685910826
5104073 3 18270677568005975634
59554788 191 18337110172267249983
59755656 215 18201444627808652926
9925002 15 17626939025916545623
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
447.59
12.26
3.56
0.99
11.4
2.28
-0.26
-3.64
3.37
-2.6
-1.49
0.34
0.06
0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
921.7
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
260.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
82
50
84
85
27
77
31
60
3
70
51
33
35
38
83
86
41
94
61
20
39
81
62
19
43
5
29
79
89
28
63
37
9
75
34
57
54
91
59
36
90
55
17
78
66
64
26
95
47
8
87
73
14
21
71
93
53
56
18
40
42
12
25
72
58
44
65
48
24
92
11
49
16
74
6
88
23
76
69
52
80
4
7
32
45
30
15
10
13
22
46
2
67
68
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.08
10 -0.09
11 -0.14
12 0.1
13 0.18
14 0.18
15 0.81
16 0.5
17 0.28
18 0.71
2 -0.38
20 0.05
21 -0.15
22 -0.15
23 -0.01
3 -0.43
30 0.37
33 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.28
6 -0.57
7 -0.49
8 -0.49
9 -0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 5 20 21 22 23 rings
23
0
0
0
0
0
0
0
1
11