3139835
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
8
8
8
8
8
8
7
7
7
7
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
5
-1
10
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
9
9
9
10
11
12
12
12
12
13
13
14
14
15
16
16
19
19
20
20
21
21
22
23
25
25
26
26
28
29
29
30
31
31
31
32
32
32
17
18
22
31
23
32
24
43
10
10
8
15
34
17
18
39
40
28
27
13
14
16
33
15
17
20
21
19
18
27
25
26
23
35
22
36
24
24
28
37
29
38
30
30
41
42
44
45
46
47
48
49
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
3
1
1
1
1
2
1
2
1
1
2
1
2
1
1
1
2
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
12
13
14
16
33
3
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
-3.749
-0.4524
1.902
1.5359
5.4048
3.9379
-0.7732
-2.0704
-5.4587
4.2446
-4.0461
-1.7527
-1.4745
-0.8822
-0.3711
-3.2377
-2.4714
-4.1279
0.9696
0.1158
-1.0719
-0.2598
0.9279
0.7401
1.95
1.2893
-3.6845
3.2475
2.5869
3.566
0.2782
3.1867
-1.4926
-0.2218
0.2683
-1.8473
1.6827
0.5376
-5.859
-6.0414
2.8344
4.5658
2.1431
0.0032
1.3556
0.0249
3.5742
3.1331
3.8698
1.4534
-3.0477
-2.7153
-3.9492
0.5712
-0.2466
2.9661
2.8132
0.1969
0.5282
-1.6833
0.3808
1.4172
-0.7658
2.1609
-0.005
1.8779
0.5149
2.1912
-1.2147
-1.3827
-2.4532
-2.2854
-2.9046
1.3524
3.0611
-0.9324
1.3833
3.0921
2.2532
-2.5191
-2.1088
0.7715
3.6449
-0.7365
-1.0555
0.6817
3.7211
-0.4668
0.6375
3.7691
2.3039
-4.1492
-1.4743
-2.5988
-3.1027
-2.2265
-1.0505
-2.609
0.9819
2.3119
-1.8453
0.6068
0.0193
1.4329
1.4958
1.8387
0.0486
0.4949
-2.6935
-0.9089
0.1159
-0.5077
0.4617
-0.8902
0.9832
0.0032
-0.0662
-1.37
0.7272
1.1014
-0.9958
0.2399
0.4655
-1.1095
-1.8866
-0.0451
-1.6203
-1.088
3.4169
-1.7185
-1.901
2.0062
-2.3344
1.4149
1.28
-1.536
-0.6015
0.7492
-2.4327
-1.5115
-0.1261
3.5932
3.2406
4.3062
-0.7023
-1.9889
-2.4104
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002FE8FB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
107.612
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.247
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 18342175587814320705
11135609 187 18265884946796643533
11607047 403 13966604426005598727
12156800 1 16011881724440383963
12422481 6 17910934874032120490
12788726 201 18058469727326907281
13140716 1 18269554016982025985
133893 2 18263354798847440161
14787075 74 18337674247507637055
15420108 30 17623291572037864600
17349148 13 18412260670512092268
20642791 35 17907869400663447765
20691752 17 18045239166707528740
20764821 26 18194149453772627862
20775438 99 16117364643835566055
20905425 154 17987241027616725780
22907989 373 17615986829405269093
23419403 2 17827680008032090363
3380486 145 16107262417251864945
3383291 50 18267862968626352058
35225 105 17097525160884941938
352729 6 18194981839877786940
392239 28 18336564754222963027
4409770 3 17617673484384153220
463206 1 18201714119620470247
474 4 18409450284320709327
484989 97 17902220449465360199
57527585 103 18115891722081746682
6287921 2 17916022356777104150
9981440 41 18198909295749442652
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
598.42
7.52
4.65
2.29
0.49
1.54
0.64
-2.57
-2.17
-2.23
1.05
0.74
1.59
-1.29
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1330.009
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
319.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
10
13
5
16
2
9
4
17
8
11
3
15
7
12
6
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
42
1 -0.14
10 0.91
11 -0.56
12 0.46
13 -0.18
14 -0.14
15 -0.2
16 -0.07
17 0.35
18 0.18
19 0.05
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
25 -0.15
26 -0.15
27 0.49
28 0.13
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 0.28
34 0.27
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.53
40 0.4
41 0.15
42 0.15
43 0.45
5 -0.52
6 -0.52
7 0.3
8 -0.71
9 -0.9
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 9 cation
1 9 donor
5 7 8 13 15 17 rings
6 1 12 13 16 17 18 rings
6 14 20 21 22 23 24 rings
6 19 25 26 28 29 30 rings
32
1
0
1
0
0
0
0
1
8