3026
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
8
8
8
8
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
2
2
3
4
5
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
12
13
13
13
14
14
14
17
17
18
18
19
19
20
9
15
10
16
15
16
7
9
21
22
8
10
23
24
13
25
26
14
27
28
29
30
31
32
12
15
17
16
18
33
34
35
36
37
38
19
39
20
40
20
41
42
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
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
35
36
37
38
39
40
41
42
0.2543
0.2442
-0.1816
-0.1826
2.1854
2.1843
2.4625
2.4621
1.4968
1.4956
-1.7577
-1.7581
3.1887
3.1885
-0.4889
-0.5133
-2.9656
-2.9664
-4.1739
-4.1742
3.1228
1.5456
3.1214
1.544
3.0723
1.5252
3.0721
1.525
1.3201
2.1267
1.3134
2.1211
2.5926
3.3778
4.1518
2.5921
3.378
4.1514
-2.9789
-2.9811
-5.1143
-5.115
-1.3257
1.3244
0.391
-0.3919
-2.74
2.741
-2.4224
2.4249
-1.5804
1.5808
-0.1464
0.1466
-3.566
3.5692
-0.3086
0.3055
-0.2931
0.2925
-0.1471
0.1458
-2.9728
-3.6293
2.9735
3.6298
-1.5148
-2.2309
1.5174
2.2336
-1.8455
-0.6847
1.8431
0.6824
-4.4836
-3.3167
-3.766
4.4867
3.3209
3.769
-0.5228
0.5219
-0.2616
0.2597
0.9179
-0.9152
2.3883
-2.3887
0.8527
-0.857
-0.614
0.6099
1.5585
-1.5614
0.6819
-0.682
-1.304
1.2986
1.4356
-1.4225
1.364
-1.3636
0.6822
-0.6815
1.3705
0.9079
-1.3756
-0.9126
-0.6894
-1.1469
0.686
1.1434
2.6072
1.5183
-2.6095
-1.5189
-1.2749
-2.3529
-0.8237
1.269
2.3476
0.8177
2.4263
-2.4261
1.2132
-1.2121
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000BD200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
39.0205
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.372
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12788726 201 17327174347603291006
1813 80 18057047895572372918
22182313 1 17313101973806230315
23419403 2 17606088772291691054
23526113 38 17678203575220259198
23557571 272 17612293170542497010
23559900 14 17603876623357841117
2748010 2 16950280707166598999
394222 165 17703522089338725244
4663303 62 18187082853943851139
7364860 26 18187082854065176941
81228 2 17398942778725757096
84936 31 18339912792529864562
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
388.11
6.2
3.8
2.16
4.55
0.01
0
0
0.01
-7.98
0
-0.17
0
1.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
781.275
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
227.8
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
4
15
49
36
27
43
14
16
39
59
57
26
11
60
58
25
32
50
23
3
51
13
2
30
9
66
54
19
70
42
38
63
22
24
45
29
41
64
6
61
67
44
68
31
53
46
48
10
40
47
17
28
35
69
56
62
20
21
34
52
12
37
33
5
8
55
18
65
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.43
10 0.28
11 0.09
12 0.09
15 0.63
16 0.63
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 11 12 17 18 19 20 rings
20
0
0
0
0
0
0
0
1
1