3784
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
8
8
8
8
8
7
7
7
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
2
2
3
4
4
5
6
6
6
7
8
9
9
9
9
10
10
11
11
12
12
13
14
15
17
17
18
18
18
20
20
20
21
22
22
23
24
24
24
25
25
25
26
26
26
27
27
27
16
24
19
27
16
7
8
19
13
14
29
15
21
10
11
12
28
13
16
14
19
15
17
18
20
21
22
30
31
32
33
34
35
36
23
23
37
38
25
26
39
40
41
42
43
44
45
46
47
48
1
1
1
1
2
1
1
2
1
1
1
2
2
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
10
11
12
28
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
2.6726
-3.2526
2.3398
-0.1394
-3.4538
-1.0744
-0.3127
0.2104
-0.4405
0.5968
-1.8738
-0.1063
0.2484
-2.1249
-0.0727
1.9643
0.2005
1.1913
-2.9526
-3.4867
0.2597
0.5245
0.5668
4.0333
4.0664
4.7085
-4.2931
-0.3971
-1.299
0.1966
0.8922
1.1735
2.2274
-3.6984
-4.2907
-3.5286
0.752
0.8162
4.5581
5.0465
3.9083
3.3067
5.7617
4.6478
4.2023
-4.4404
-5.2278
-4.003
0.6347
-0.8355
2.2589
-1.8581
0.8381
2.4888
-0.8225
-3.0392
0.7015
1.5991
0.9895
-0.7427
2.427
1.8304
-1.3457
1.5576
-1.5862
3.3182
0.345
2.1413
-2.7549
-2.9583
-3.5939
0.4762
0.0785
-0.5615
-1.5863
0.9269
3.1134
-1.1905
4.3661
3.0633
3.2339
3.2119
1.6009
1.8723
-3.5466
-4.6418
1.4299
-0.3345
0.919
-0.6775
-0.6913
-0.263
-1.5299
-2.5088
-1.0173
-1.8458
-0.0227
0.5286
1.5929
-2.8014
2.1155
-1.2918
-1.8992
-2.1698
0.8132
0.1287
0.3553
0.5719
-0.8826
-0.6733
-0.6904
0.6717
1.6463
-1.645
1.1219
-1.2334
-0.8623
1.4789
0.2245
0.3918
1.8596
-0.492
1.1629
1.8885
-2.0583
2.6611
-1.5357
-2.71
-1.3049
-1.14
-0.726
-2.2943
2.3668
0.1164
0.2522
2.1239
2.5393
2.0861
-0.2254
-1.5441
-0.411
0.5952
1.1581
2.1855
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000EC800000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
72.5298
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.92
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10906281 52 18044094558008262221
11578080 2 16446434828817472550
12035759 4 17838008798260976895
12422481 6 18057623133896927955
12592029 89 18197478658906562301
13140716 1 18334576858559384761
14178342 30 18268167395686577793
14251751 93 18271515468337387187
16945 1 18271242703485800833
19591789 44 18408039615471689602
20691752 17 17898885502138764835
20905425 154 17975692788544608252
22182313 1 17899145923312767729
23419403 2 17910415908152656647
23559900 14 17467340132746259146
2748010 2 17972607580587363633
465052 167 17969236688257943307
5265222 85 18336260168865956818
59755656 215 18338522945898508817
81228 2 17836625784579521704
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
511.36
6.02
4.15
2.11
1.55
1.03
0.7
-1.15
-2.6
-0.02
1.48
-0.12
0.72
0.85
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1096.586
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
284.4
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
4
61
43
55
25
21
29
54
49
36
58
40
22
34
27
28
30
10
20
62
42
57
23
33
52
35
19
31
45
44
56
2
24
53
51
50
41
39
60
38
18
26
32
15
17
14
12
5
59
48
37
13
6
9
47
46
7
11
16
1
8
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.43
10 -0.12
11 -0.12
12 -0.14
13 -0.04
14 -0.04
15 0.29
16 0.71
17 -0.15
18 0.14
19 0.71
2 -0.43
20 0.14
21 0.29
22 -0.15
23 -0.15
24 0.28
27 0.28
29 0.4
3 -0.57
30 0.15
37 0.15
38 0.15
4 0.24
5 -0.57
6 -0.6
7 -0.41
8 -0.41
9 0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
3 24 25 26 hydrophobe
5 4 7 8 15 21 rings
6 12 15 17 21 22 23 rings
6 6 9 10 11 13 14 rings
27
1
0
1
0
0
0
0
1
3