3286
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
16
16
16
16
15
15
8
8
8
8
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
6
6
7
8
9
10
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
18
19
19
19
5
11
6
11
5
6
7
8
9
10
12
13
14
15
20
21
16
22
23
17
24
25
18
26
27
19
28
29
30
31
32
33
34
35
36
37
38
39
40
41
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
1
1
1
1
1
1
1
1
1
1
1
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
35
36
37
38
39
40
41
1.4711
-1.5127
4.8699
-4.912
3.0936
-3.1189
2.6621
3.1038
-2.6398
-3.0942
-0.0265
2.518
3.4347
-2.4981
-3.4477
2.1149
3.3648
-2.0466
-3.3363
0.0626
-0.1191
3.4633
1.7528
2.7303
4.4452
-3.4555
-1.761
-2.7758
-4.474
1.9944
1.1723
2.8678
3.6146
4.0564
2.3607
-1.9283
-1.0923
-2.7713
-3.6023
-3.9952
-2.316
0.1415
-0.152
0.7388
-0.7184
0.2962
-0.3121
1.3844
-1.0663
-1.3638
1.0477
-0.0169
2.7575
-2.3125
-2.7425
2.2974
3.5155
-3.3926
-3.4735
3.3714
-0.9052
0.8577
3.1565
2.8755
-2.5346
-2.2704
-3.1502
-2.8724
2.5239
2.2587
4.5815
3.1261
3.394
-4.3701
-3.1742
-3.4414
-4.5429
-3.072
-3.3394
4.3513
3.1481
3.4178
-1.8353
-1.855
-1.1666
-1.154
-0.4641
-0.4699
0.678
0.4386
0.6868
0.4385
-0.8374
0.3574
-0.1509
0.3878
-0.1304
1.6042
0.9074
1.6343
0.9307
-0.2069
-0.1881
-0.0199
-0.4153
-0.9578
-0.5667
0.0518
-0.4097
-0.9633
-0.5055
1.3921
2.0033
2.39
0.4855
1.7277
1.3419
1.4391
1.9911
2.4441
0.5246
1.7762
1.3258
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000CD600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-1.5571
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
0
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18339643442076889284
11552529 35 18336549437958290847
12596599 1 17385728006064105707
12633257 1 18122344575367381166
13533116 47 18409161108953323423
13583140 156 18341615978880238455
14081887 123 18191866940668738947
14178342 30 18187645872606355742
19078846 21 18271804563050356892
23557571 272 17972035018196219699
23559900 14 18190176969663787973
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
390.63
9.91
4.78
1.71
0.09
0.04
0.25
0.04
1.07
-0.17
-3.84
0.02
-0.01
0.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
639.267
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
272.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
11
78
24
38
46
42
4
28
27
5
21
15
59
29
35
18
13
30
19
9
65
43
36
37
69
47
3
77
34
63
22
32
50
6
48
17
73
7
55
25
2
61
39
12
74
70
80
26
44
60
16
57
66
31
72
75
54
40
23
53
51
68
71
62
64
49
67
58
33
41
14
56
52
10
76
8
79
20
45
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.48
10 -0.55
11 0.46
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.48
3 -0.68
4 -0.68
5 1.47
6 1.47
7 -0.55
8 -0.55
9 -0.55
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
0
19
0
0
0
0
0
0
0
1
1