5462328
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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
8
8
8
8
8
7
6
6
6
6
6
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
1
1
1
1
1
2
2
3
3
4
5
6
6
6
7
7
7
7
8
8
8
9
9
10
10
11
11
11
12
12
13
13
13
14
14
15
16
16
17
17
18
19
20
20
20
21
21
22
23
24
25
25
25
26
27
27
27
10
18
16
24
22
26
24
26
9
14
20
8
10
11
12
9
17
28
13
29
16
30
14
31
32
15
18
15
33
34
35
36
21
19
37
19
38
22
39
40
41
42
23
43
23
44
25
45
46
47
27
48
49
50
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
7
8
10
11
12
1
1
8
7
17
9
28
2
1
9
6
8
13
29
1
1
10
1
16
7
30
2
1
16
2
19
10
37
2
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
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
-0.9199
-2.2079
-2.1515
-2.5647
-3.2019
4.1477
1.2935
1.9796
3.1773
-0.0929
2.2883
0.8607
2.7205
3.6224
1.5171
-0.805
1.001
-0.3687
-0.2763
5.4405
0.9436
-0.9502
-0.2727
-2.9727
-4.417
-3.2572
-4.5335
2.3844
3.6705
-0.0071
2.4901
1.8612
2.4487
3.5394
3.503
4.3412
-0.6486
1.3482
-0.9089
5.3983
5.8373
6.1721
1.4154
-0.7043
-4.5618
-4.7378
-5.023
-4.6122
-5.3833
-4.5573
0.1999
-1.8086
2.6925
-3.8122
1.4418
-0.45
-0.5616
-1.4478
-0.6232
-1.0065
-0.2533
0.7046
0.7076
0.3112
1.359
-2.0598
-1.9396
1.1073
-2.1987
0.0675
2.5412
2.2748
3.0046
-2.7734
-2.3768
2.191
2.7086
-2.3506
-1.2384
-1.4294
-1.1812
0.4533
0.4609
1.4309
1.3708
0.2769
-3.0353
-2.1087
-2.5536
1.1168
-0.5235
-0.0121
3.0983
3.9254
-1.4364
-2.2788
-3.15
2.387
2.3027
3.7988
1.4739
0.4126
0.6363
-0.6803
-1.0403
0.2841
0.8011
-0.2497
-0.8238
1.3227
1.9375
0.1389
-1.5147
1.422
-0.8879
0.4343
-1.2855
0.6101
-0.9686
-0.1519
-1.3589
0.167
-0.8182
-0.1788
-0.1279
-0.0741
0.5198
0.2325
-1.5891
2.3321
2.4896
2.6609
-2.5501
-1.5769
1.1638
2.2504
0.9181
-2.3001
-1.7752
-0.4603
-0.9845
0.6603
-2.1638
-1.2038
-0.6657
0.9122
-0.6088
1.5611
-0.0363
0.4498
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0053593800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
94.529
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
47.789
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 17770241374088194841
104564 63 18411699928293024327
10863032 1 18341611452427845790
10948715 1 18197496221433919972
1100329 8 18408326583427189605
11578080 2 17988643055471750432
116883 192 18340209703772121759
12293681 4 18116721909395954259
12422481 6 18196965273398028923
12788726 201 18264499557554512443
13004483 165 18337939212656572106
13140716 1 18261402160469934976
14790565 3 18122632651852328833
16752209 62 18408885169714625530
16945 1 18268730328496773464
17093844 170 18196655094880253509
17357779 13 18129084770904121927
17492 54 18187915132838690173
17980427 23 17895483613347179140
20691752 17 18121772825521998861
20905425 154 18050292762519243421
21041028 32 18193553604237785503
22182313 1 18124623927396705366
23419403 2 17274248578005886624
23557571 272 18343584061802352098
23559900 14 18272089336920458278
25147074 1 18040721394310547844
2748010 2 17904514833573089450
3052486 1 18335417959020474327
3060560 45 17973733476046232085
3380486 145 18267324078746920240
34934 24 17968387766782252084
4340502 62 17986951856000598313
5895379 119 18411705395659843573
6287921 2 17691982457635108025
7164475 11 18337957895289322254
7471813 234 18191861447489918038
81228 2 18408892849195116546
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
521.32
7.29
4.01
1.43
0.36
0.38
-0.19
0.06
-0.25
-5.6
1.04
0.82
-0.07
-0.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1159.628
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
273.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
5
4
6
9
13
10
8
7
12
11
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.36
10 0.28
12 -0.14
13 0.14
14 0.27
15 -0.14
16 0.42
17 -0.29
18 0.08
19 -0.29
2 -0.43
20 0.27
21 -0.15
22 0.08
23 -0.15
24 0.66
25 0.06
26 0.66
27 0.06
3 -0.23
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 -0.57
6 -0.81
7 0.14
8 0.14
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 1 7 10 12 18 rings
6 12 15 18 21 22 23 rings
6 6 7 8 9 11 14 rings
6 7 8 10 16 17 19 rings
6 7 8 9 12 13 15 rings
27
5
5
0
0
0
0
0
1
1