7187744
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
9
9
9
8
8
7
7
7
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
2
3
4
5
6
6
6
7
7
8
8
8
9
9
9
10
11
12
12
13
15
15
16
16
17
17
18
18
19
19
20
21
21
22
23
24
24
24
14
23
12
14
25
10
13
11
23
30
10
11
15
14
16
13
17
18
19
26
20
27
21
28
22
29
20
31
32
22
33
34
24
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
2
1
1
2
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
34
-1.0629
-2.9984
-2.6875
0.4744
-4.0414
2.337
1.3805
-1.7875
-0.6516
0.6619
-1.8177
3.0963
2.6128
1.1369
-0.7048
-3.04
4.32
3.3781
-1.927
-3.0946
5.0733
4.6034
-2.8583
-2.403
2.7
0.1983
-3.9881
4.6937
3.0233
-0.8715
-1.9695
-4.0456
6.0265
5.1905
2.8129
3.3039
3.5193
-1.3471
1.054
-0.2445
-0.7281
0.4169
-1.7316
-1.0966
-0.9735
0.165
-0.0948
-0.9043
-3.1172
-1.6024
0.8089
0.3019
-3.746
-2.9887
1.1996
0.9459
1.3141
2.7322
-0.0733
-3.7178
-1.0919
1.0073
0.1135
0.8253
-4.8254
-3.4799
1.7005
1.2506
-0.2744
-1.1516
0.9946
-2.4966
0.3227
-1.7113
0.8789
0.0662
0.1152
-0.1378
0.2077
-0.6125
0.6696
-1.5692
0.2595
0.4453
-0.8069
1.7709
0.4971
0.5901
0.2985
1.5865
0.1313
-0.0739
-2.6445
0.1883
0.5314
-1.8077
2.7813
-0.1033
0.6096
0.7751
0.157
2.4481
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006DAD2000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
70.8775
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.628
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 17619677559147862441
10319926 262 18340757214056527874
11582403 64 17341770557777964954
11595378 159 18114183063974244890
11640471 11 17676777504206844596
11725454 13 17846202359238450858
12107183 9 18045205060926093946
12173636 292 18409726227564262863
12236239 1 17387124475973602882
12596602 18 17240768444708586272
12788726 201 18043823193172971898
13009979 54 17678181696826054434
13140716 1 18193844966629813513
13583140 156 18059000792159956738
13965767 371 17606962784972314117
14081887 123 18410856594004809234
14178342 30 18261390070495595290
14739800 52 17974845379283060720
15961568 22 17762052538451237696
16988056 13 16460778907300813837
17818456 19 18262786390127866130
17876694 64 17750240360057209687
20510252 161 18411987978827813547
20600515 1 17982470483214301363
20905425 154 17762073424602281069
21304303 282 18119777315102393183
21427221 339 17895464818306196730
21591340 35 17407964288722618256
22149856 69 17901970552122431617
22182313 1 17775295980166568476
22956985 138 16459103900209698754
23402539 116 18198057178322621303
23557571 272 18270133416533506046
23559900 14 18341062852197849550
238 59 16558461990208213636
3187 122 18123176068235511073
350125 39 18048330955014133147
469060 322 18191045562934187787
57124632 79 17758954823026396085
6442390 28 18124338037841980585
7097593 13 17969767619414997010
7808743 9 18408612465451672716
81228 2 18195836117821858715
84936 182 17765435348818168873
90316 7 18265899253306014315
9981440 41 18262232206244549739
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
445.41
8.33
4.04
1.48
8.27
2.2
-0.52
2.34
2.26
-6.98
0.25
1.36
-0.18
0.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
982.432
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
237.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
3
5
2
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
34
1 -0.34
10 0.36
11 0.12
12 0.12
13 0.18
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 1.08
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.63
8 -0.55
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
6 12 13 17 18 21 22 rings
6 6 7 10 12 13 14 rings
6 9 11 15 16 19 20 rings
24
0
0
0
0
0
0
0
1
8