64962602
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
17
8
8
7
7
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
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
10
10
10
11
11
11
13
13
13
14
14
15
16
16
17
17
18
18
19
15
9
12
6
12
24
9
11
14
7
9
20
8
10
21
13
22
23
25
26
27
12
28
29
30
31
32
15
16
17
18
33
19
34
19
35
36
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
2
2
1
1
1
1
2
1
1
6
4
7
9
20
3
1
7
6
8
10
21
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
1.034
-0.3635
-1.0823
-1.9298
0.547
-1.8679
-3.0091
-2.9925
-0.5018
-4.3552
0.2803
-0.9456
-4.1319
1.8989
2.2287
2.8897
3.5495
4.2106
4.5406
-1.9151
-2.9239
-3.04
-2.055
-2.801
-4.633
-5.1594
-4.3354
0.0983
1.1265
-3.9873
-5.1007
-4.1704
2.6511
3.8234
4.982
5.569
-1.6738
-1.4078
3.1977
1.2893
0.5891
0.4156
-0.5907
-1.4929
-0.2685
0.139
2.0284
2.2287
-2.5015
0.1118
-0.9159
0.7024
-1.3533
0.2651
-0.7628
1.0398
-1.2301
-0.8929
-2.0562
1.3982
0.6178
-0.554
0.9093
2.4361
2.5378
-3.1987
-2.016
-3.0852
1.4991
-2.153
0.7236
-1.1035
1.6828
-1.1659
1.3916
0.4185
-0.317
-0.7364
-0.7217
0.5284
-0.7196
-0.803
-0.2131
0.6494
0.5628
-0.1919
0.6914
-0.9761
0.7906
-0.877
0.0063
-1.6378
-1.6106
1.4449
0.576
0.9278
0.1414
-1.0721
-1.582
-1.2126
0.2593
1.3948
0.7124
-0.3622
-1.676
1.4741
-1.4888
0.0831
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF402A00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
74.7444
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.522
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
108231 29 18337392771998014267
10906281 52 18200042746457094997
11543360 7 16950845907034063447
11578080 2 18045467925514865036
12236239 1 18334574603869339804
12553582 1 18272366533208013287
12596599 1 18116436938500220610
12788726 201 18198052587292342633
13032168 30 18260552220806478962
13103583 49 18124063319081585259
13140716 1 18272938228121232545
13538477 17 18337952268945597748
13760787 19 18040150717162295823
14787075 74 17974292319878776726
15196674 1 18040714792123134186
15375462 189 18335422425718000851
16752209 62 18270665468645050893
16945 1 17989200443436786854
18222031 100 17916862538590686567
19422 9 18336828572646946438
200 152 18333447646836267134
20028762 73 17558270088525851199
20510252 161 17917709054974738552
21634736 98 18335424603656446486
23402539 116 18131059433536480102
23419403 2 14152587603216048410
23557571 272 18059293141661284756
23559900 14 18335695066215982960
238078 22 18335427901653499719
26918003 58 18333723615722959110
2748010 2 18129645504702222221
2871803 45 17604423115244866923
3312278 4 18334573534069158911
3323516 105 18042122222772313899
34934 24 18057314196608864412
465052 167 18268438013081188927
474 4 18114748265229663860
7097593 13 17830450575417992466
77492 1 18262803948027829740
81228 2 18129108818605554953
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
371.18
7.91
2.56
1.24
0.82
0.86
0.22
-3.82
-1.29
-1.64
1.33
0.02
0.09
-0.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
768.298
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
212.2
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
2
86
102
76
11
83
65
104
13
98
100
96
29
70
61
60
87
91
22
72
71
55
69
57
66
1
18
68
77
58
95
85
78
94
47
90
84
35
24
73
75
59
15
103
56
101
67
5
41
99
74
63
32
8
38
19
26
10
52
45
51
43
14
48
17
20
7
93
4
27
39
42
92
12
23
34
44
79
62
97
49
64
40
54
37
46
6
80
53
28
9
31
89
82
30
88
3
25
36
81
16
50
21
33
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
11 0.36
12 0.57
14 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 -0.48
6 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 14 15 16 17 18 19 rings
6 4 5 6 9 11 12 rings
19
2
0
2
0
0
0
0
1
6