5327
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
16
8
8
7
7
7
7
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
4
4
5
5
6
6
7
7
7
8
8
9
9
10
10
12
12
13
14
15
15
16
16
17
18
18
18
19
19
19
2
3
4
8
11
20
11
15
11
16
12
32
33
9
10
13
21
14
22
13
14
23
24
17
18
17
19
25
26
27
28
29
30
31
2
2
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
2
1
2
1
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
23
24
25
26
27
28
29
30
31
32
33
-0.6325
-1.4523
-0.1471
0.6989
1.3895
2.189
-3.7069
-1.5349
-2.5316
-1.2595
1.4722
-2.9772
-3.2526
-1.9807
2.1268
2.9017
2.9095
2.0709
3.7169
0.5171
-2.7583
-0.4876
-4.0255
-1.7563
3.4916
3.0681
1.4115
1.6856
3.6083
4.7772
3.394
-4.4283
-3.5062
2.2834
3.1825
2.7447
1.768
-0.47
0.8394
-2.7432
0.8074
0.4476
-0.0122
0.6454
-1.5511
-0.7317
-1.1915
-1.5028
-0.2336
-1.4418
-2.7684
-0.072
1.7415
1.0663
0.247
-1.0021
-1.822
-2.2875
-3.0348
-2.6627
-3.5851
0.9362
-0.2351
-0.7863
-3.0055
-3.3385
0.1558
0.9595
-1.1392
1.1202
1.403
-0.4554
-0.6435
-0.0789
0.8285
-1.1736
0.6619
-0.4533
0.6412
-1.3607
0.9446
-0.8567
-0.1902
1.7324
-2.0956
2.1321
1.6921
-1.8926
1.3561
-2.2172
-0.5357
2.0967
2.6002
1.1137
-2.509
-1.878
-2.8597
0.0149
-1.436
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000014CF00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
48.82
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
40.613
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11140007 195 16988580008297187119
11578080 2 18116689890499295044
11725454 13 14563661101028605116
12403259 327 14189027746707645991
12553582 1 18411982477048677139
12596599 1 18059303144334441635
14787075 74 18122913285421085900
15276787 5 14692581995722202918
15279307 12 17975144136484594048
15375462 189 18335425672729068627
16752209 62 18127124165683678313
16945 1 18129660786147972969
17349148 13 17676206837014863714
17492 54 16590288646895946214
18522851 12 18410018719074273395
20291156 8 18341334482681905079
20361792 2 18340194280465174351
20645476 183 17758968021328664188
20645477 70 17836634594196256175
21731516 1 18411974754401826427
232386 152 18053928577242708922
23419403 2 14872609415415224025
23598288 3 18118413842883876593
23598291 2 17610074377472742684
23728640 28 17618481208839931003
238 59 17682672170906663843
49207404 50 9798577821896247975
5845 1 13727105727435163525
7364860 26 17697034004726303753
81228 2 18198039414358743601
90525 40 17976542702115909961
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
363.2
5.88
3.15
1.64
0.35
0.71
-0.22
-3.68
-1.52
-1.38
0.7
0.99
-0.32
-1.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
757.906
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
207.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
14
4
7
6
16
2
11
5
15
17
9
3
8
10
12
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 1.45
10 -0.15
11 0.82
12 0.1
13 -0.15
14 -0.15
15 0.17
16 0.17
17 -0.15
18 0.14
19 0.14
2 -0.65
20 0.42
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
32 0.4
33 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.9
8 -0.01
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
6 5 6 11 15 16 17 rings
6 8 9 10 12 13 14 rings
19
0
0
0
0
0
0
0
1
2