67521363
1
2
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11
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17
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31
9
9
9
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
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21
14
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31
20
10
19
9
10
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23
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14
24
17
20
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27
18
28
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30
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
2
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2
1
1
1
2
1
1
1
1
2
5
10
1
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-2.3313
-4.3842
-2.7551
-3.3699
2.1112
3.2388
1.7144
1.2564
-0.0498
1.8679
-1.1122
2.5324
-0.2093
-2.334
-1.4311
-2.4936
3.0744
2.9371
2.2544
2.6756
-3.1922
1.9799
1.0855
-0.9996
0.6086
-1.5553
-3.4428
3.6085
3.3518
2.1199
2.2111
1.0957
1.6594
2.3119
0.1087
-1.1174
-2.0728
1.5503
-0.8334
-1.267
0.3645
-0.366
0.2077
-2.5731
-0.771
-2.9781
-2.0772
1.3408
2.5785
2.6292
-1.0881
1.2973
-1.6554
-0.5719
0.6479
-3.2867
-3.9948
-2.3983
1.274
3.475
3.5704
-1.9957
1.4741
0.9805
-0.3219
-0.3086
2.2209
0.494
-1.4997
-1.5672
-0.9934
-0.8687
-0.9191
0.337
-0.5302
-0.3818
0.0074
0.0814
0.9336
0.3149
-0.8898
0.9825
0.454
-1.6122
-2.6213
-1.294
-0.5815
0.3684
0.5015
1.8778
0.7612
-1.4126
2.6463
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04064B5300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
65.5424
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 16482504643021941942
10382601 240 17968364728667230448
11640471 11 18264485251145166908
12156800 1 14247651584765097009
12202030 40 13623520285931322199
12403260 363 18341320116227303279
12633257 1 18263629710998000194
13140716 1 18411142415815561999
13583140 156 17603588547633392289
13764800 53 18128547156904516887
13965767 371 18334858277437308933
14178342 30 18190730032913593544
14223421 5 18262793107118911630
14251757 17 17698484127730643612
17093844 170 16895675364327372644
18981168 100 17773620327923218427
192875 21 18268972255330135989
201361 129 18263358256506863016
20510252 161 18126573550871140903
20715895 44 18191852458714627309
21330990 113 17692815887528284886
21427221 339 18334846221648160400
21524375 3 18272370832976509823
22749437 52 18343580716276146373
23493267 7 18199479920582575286
23559900 14 18201449047092558919
3084891 8 9863115713761468362
3797600 57 17832143101564305778
392239 28 17036693803751866856
474 4 18199749146555274131
6333272 397 18412830166396332711
7097593 13 18261662723382373410
7832392 63 18410290333132801554
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
387.76
6.4
3.33
1.43
1.92
0.1
-0.21
3.34
-1.76
0.71
-0.23
-0.7
-0.05
-1.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
838.491
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
212.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
68
44
7
13
4
61
30
55
15
41
66
53
14
57
26
67
16
72
2
39
47
33
18
29
59
8
31
40
71
52
24
70
49
62
11
63
46
42
75
32
60
58
48
34
65
54
45
43
51
73
37
50
38
27
21
3
56
69
23
20
9
22
36
6
19
12
28
74
5
64
10
25
35
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.34
10 0.17
11 -0.15
12 0.09
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.34
20 0.63
21 1.3
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.5
4 -0.36
5 -0.65
6 -0.57
7 -0.62
8 0.29
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 20 anion
6 7 10 12 17 18 19 rings
6 9 11 13 14 15 16 rings
21
0
0
0
0
0
0
0
1
1