233195
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
8
8
6
6
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
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
5
5
5
6
6
7
7
7
8
8
9
9
10
10
11
11
12
13
13
15
15
16
17
17
17
18
18
18
14
17
14
4
5
19
20
6
9
7
21
22
8
10
14
23
24
11
13
12
25
15
26
12
27
28
16
29
16
30
31
18
32
33
34
35
36
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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36
3.253
4.0225
0.4104
-1.0478
1.2291
-1.5542
2.7106
-2.9433
-1.8987
-0.7124
-3.785
-3.2647
-3.4497
3.4185
-1.2328
-2.5987
3.8518
3.5913
0.8594
0.5116
0.8034
1.1262
2.8133
3.2322
-1.5112
0.3621
-4.856
-3.9266
-4.5141
-0.5706
-3.0029
4.9314
3.4227
4.037
2.5153
3.999
0.3898
-1.0301
-1.4701
-1.1912
-1.5826
0.1174
-1.8904
0.3141
-2.29
1.2351
-0.8037
-2.0967
1.6226
-0.8234
2.5281
2.7214
1.4997
2.75
-0.747
-2.4219
-2.3777
-0.6553
-2.8426
-1.9978
-3.3048
1.1488
-0.6763
-2.9525
1.7975
3.3843
3.7283
1.3316
1.5831
3.6184
2.9245
2.6778
0.4606
-1.186
-0.4097
-0.2145
0.8893
-0.1541
0.6616
0.0321
-0.093
-0.2745
0.1525
0.0902
0.0925
-0.1416
-0.2121
-0.029
-0.2159
0.5518
-1.099
-0.9518
1.5147
1.4662
0.1285
1.6191
-0.1356
-0.4031
0.2965
0.1856
0.2352
-0.3027
0.0205
-0.3009
-1.221
0.0582
0.6591
1.5657
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00038EEB00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
39.8768
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.249
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18408317813224653980
10608611 8 18412261709946697782
10616163 171 18410856589920870980
10670039 82 18189626115166960852
11578080 2 17314766577758386220
11725454 13 16303161832980039573
12173636 292 18338791213465662423
12633257 1 18194964041538424888
12769317 202 16385338137475146573
13140716 1 18337116649088559665
13583140 156 16952256396180518681
14787075 74 17680991008805920219
14790565 3 18268150847620937985
15196674 1 18410574002341889316
15536298 74 18412546548040933428
17834072 32 18195526991650322473
19930381 70 18122340447936140360
20510252 161 18413672409266839731
21618674 68 18269837674076241334
21652331 79 18410293644088415163
22182937 141 18270687445966577705
23227448 37 18412259519423758261
23557571 272 18342748424470409278
23559900 14 18270961216020028422
4409770 3 16671037472846430054
474 4 17603875537105440110
5104073 3 18408885131070086866
7097593 13 17609479545671908330
7832392 63 18338513020112860998
9709674 26 18341896285884209942
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
358.69
8
3.44
0.79
5.39
1.53
-0.01
1.27
-0.03
-0.33
0.24
0.43
-0.13
0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
754.212
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
202.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
47
67
55
56
27
21
10
22
59
70
66
16
42
3
52
34
65
51
36
46
26
13
54
29
19
20
4
24
44
41
14
8
63
72
43
48
69
28
15
39
45
7
23
9
57
73
37
18
60
25
5
68
64
33
17
71
32
12
58
11
50
35
30
6
2
53
38
61
31
49
40
62
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 -0.15
16 -0.15
17 0.28
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
4 -0.14
7 0.06
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 2 acceptor
6 4 6 8 9 11 12 rings
6 6 8 10 13 15 16 rings
18
0
0
0
0
0
0
0
1
1