6904
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
7
7
7
8
8
9
9
10
10
11
12
12
7
18
8
21
9
22
10
23
11
12
24
8
9
13
10
14
11
15
16
17
12
19
20
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
1
9
8
13
2
1
8
2
10
7
14
2
1
9
3
7
11
15
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
-0.1273
-2.7455
0.2419
-3.8385
2.7372
3.8129
-0.4813
-1.9853
0.4569
-2.438
1.9474
2.4196
-0.3093
-2.2309
0.2313
-2.2616
-1.9398
-0.735
2.2076
1.9127
-2.5409
0.3892
-4.0991
3.9751
0.8509
1.2377
-1.8187
-0.4615
-0.9811
0.9995
0.4464
0.1207
-0.6667
-0.2039
-0.3332
0.8101
1.3342
-0.7041
-0.948
0.6423
-1.0932
1.5635
0.5688
1.7369
1.9952
-1.564
-0.6584
1.2909
1.6716
0.7494
0.6674
-1.1232
0.5856
-0.8363
0.3523
0.2897
-0.1385
-1.1342
-0.1031
-0.9808
-0.2688
0.9674
-1.1715
-1.8062
-1.5278
1.9332
-2.0255
-0.7032
0.1749
1.5944
-2.0391
0.0773
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001AF800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
14.6949
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.866
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 16558170653738522107
12119455 92 17240753012927930382
12932764 1 17775287136121933409
14128692 85 17131829923550220001
14390081 3 15719384015170852885
14897335 6 18187926235529382598
15775835 57 18339653269136492892
16945 1 18202001066084809219
18186145 218 18259992547881436094
20281407 28 15841832269985620455
20645464 45 15574718027424811656
20711985 344 14188190842043404274
20715346 28 16153718608512039802
20871999 31 17203613687753600581
21293036 1 18059858410564548268
21499 59 18187649132322996726
22096605 113 17749102331025546917
228727 97 18201723950568345923
23211744 41 16515692121505697515
23382010 3 18266453381132397620
23402539 116 17775289340004847068
23552423 10 18056203475063711239
3248919 1 18408603634581817059
449060 23 16558741352060761573
5084963 1 18340769217841253626
528716 315 17703794729836785213
57812782 119 16588022407175026567
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
5.59
1.25
1.23
0.09
0.35
0.28
-1.59
-1.8
-0.8
-0.01
0.81
-0.21
-0.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
401.84
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
129.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
76
25
3
52
59
49
45
82
4
24
17
101
13
67
42
43
103
80
56
50
68
79
62
74
31
93
27
6
61
32
91
19
64
90
12
16
48
65
15
66
94
88
36
73
89
23
9
85
54
37
11
34
21
14
71
84
40
55
98
10
41
28
87
53
86
2
102
75
97
38
47
7
77
81
51
5
96
22
92
70
95
26
46
72
78
99
30
8
18
100
39
83
60
33
63
57
35
69
29
44
20
58
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.68
10 0.28
11 0.45
12 0.34
18 0.4
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 0.28
8 0.28
9 0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
12
3
3
0
0
0
0
0
1
6