4946
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
8
8
7
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
3
3
4
4
4
5
5
6
6
6
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
17
17
18
18
19
7
10
4
33
5
6
24
5
7
20
21
22
8
9
23
25
26
27
28
29
30
31
32
11
13
12
14
15
17
16
34
18
35
16
36
37
19
38
19
39
40
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
1
2
1
2
1
1
1
1
2
1
1
1
1
2
1
1
4
2
5
7
20
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
0.3581
2.7841
3.0013
2.7506
2.9583
3.2559
1.4257
3.2867
2.184
-0.7847
-1.6137
-2.7871
-1.1076
-1.3042
-3.097
-2.2617
-3.6163
-2.1393
-3.2932
3.5802
2.1552
3.8939
4.2372
3.7259
1.4376
1.3154
3.5019
2.3272
4.0646
2.3198
2.2295
1.1742
2.6876
-0.5116
-0.4099
-3.9948
-2.5177
-4.5233
-1.8882
-3.9428
1.4556
2.1026
-0.4295
1.6406
0.1243
-1.8633
2.0654
-2.4291
-2.5496
1.188
0.1069
-0.1304
2.0229
-0.7438
0.7205
1.7898
-1.2112
-1.8132
-2.0465
2.125
-0.3051
-0.0928
-2.0562
0.0381
1.7758
3.1533
-3.503
-2.285
-1.9438
-2.3858
-3.6358
-2.232
3.0701
2.8889
-0.5899
0.5582
2.4448
-1.4125
-2.4642
-2.8792
0.6931
1.9563
-0.7358
0.603
0.6107
-0.7016
-0.0264
-2.1186
0.1392
-0.0057
0.3355
-0.4193
-1.0758
1.4092
-1.4929
-1.8178
-0.0783
1.7338
0.9914
0.0742
1.2181
1.1433
-0.2494
-1.2797
-1.0846
0.0541
-2.1036
-2.6281
-2.7185
1.213
-0.0048
-0.1449
1.938
-1.3476
2.0092
-2.0856
-2.6457
-0.6446
2.5662
1.2446
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000135200000004
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
48.1445
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
40.624
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 16891779863723744569
107951 10 15463869315572570790
11137873 295 18271528589467517535
11322862 65 18114178580387122877
11582403 64 16608487621546417140
117890 22 18338804514800192159
12202030 40 18410300219762635500
12363563 72 17842837725066881342
12553582 1 17909275684994469034
13533116 47 18131080367808636259
13544592 145 18335697192166772453
13583140 156 17202488973484293169
15635459 17 18410293639904542514
15848702 151 18339643460069446723
19049666 15 18337100181503678953
20645477 70 18130494293086518612
20693207 138 18409170974207969716
21285901 2 18116421717294074303
22182313 1 18187638137860956835
22802520 49 18333725836405771289
23557571 272 18114459049924943061
23559900 14 18260257543411718180
2748010 2 18334573581160727595
5262128 65 18128814149409786814
7097593 13 13398070804387529238
7987 15 18338254716026127178
81228 2 17967817162959726129
84936 31 17845934129940627906
9709674 26 18335692853875114068
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
374.29
6.87
3.16
1.81
1.95
0.42
0.25
3.08
1.32
1.11
0.1
0.42
0.11
3.29
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
781.704
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
214.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
4
53
60
64
88
126
95
111
117
82
85
98
34
91
114
101
115
107
44
50
23
86
49
105
8
80
51
35
32
72
127
113
71
120
55
106
84
93
108
110
13
123
109
10
81
54
47
78
69
124
42
128
118
20
52
41
19
38
26
122
94
67
46
92
12
76
31
68
83
24
112
102
48
59
61
45
125
16
129
37
119
17
43
25
77
30
104
18
11
96
116
66
70
58
65
27
99
79
100
40
121
9
97
36
3
74
56
15
73
7
22
28
103
29
39
1
14
62
57
90
6
63
89
21
33
75
87
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.36
10 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
24 0.36
3 -0.9
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.28
40 0.15
5 0.27
6 0.27
7 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 12 13 15 16 rings
6 11 12 14 17 18 19 rings
19
1
0
1
0
0
0
0
1
1