3672772
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
8
8
8
8
8
8
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
2
3
3
4
4
5
6
7
7
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
2
7
8
5
7
6
8
31
32
9
11
10
12
13
15
16
14
17
18
19
20
21
22
23
24
25
26
27
28
29
30
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
7
1
3
9
11
3
1
8
2
4
10
12
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
0.6468
-0.4355
1.8929
-1.888
1.71
-3.1286
1.8672
-1.6595
3.0292
-2.7849
2.0602
-1.5411
3.1928
-2.9616
3.9705
2.8717
-3.742
-2.5635
1.9081
1.3445
3.057
-0.8383
-2.5009
-1.185
2.2724
3.986
3.4733
-3.7633
-3.2289
-2.0476
0.7516
-3.6637
0.4067
-0.311
-1.6544
0.3309
-1.6857
1.0424
-0.2695
0.3704
0.4576
-0.3668
-0.2459
1.8162
1.9239
-1.8146
-0.076
0.4294
0.1507
-0.3692
0.7553
-0.9113
-0.606
2.3924
2.3409
1.8497
2.4885
2.379
2.0366
-2.2885
-1.8766
-2.395
-1.849
0.2492
-0.099
0.5712
-0.1522
-1.1885
-1.5964
-1.4555
0.2411
0.2276
-0.4701
0.9842
1.7611
0.729
-0.0901
0.5374
-0.288
-1.5556
0.8505
2.059
2.1765
2.258
2.0382
0.117
0.6741
1.7644
-0.2673
-0.6924
0.9611
1.1132
-0.5217
0.6964
-1.5705
-1.6277
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00380AC400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
20.7537
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107287 299 18060145366035761410
12897270 3 18342178881757850264
12932764 1 17531253811591915497
14252887 29 18119555325248866619
15310529 11 17988655063983641689
15775835 57 17240763943303180968
16945 1 17917984005632135648
18522851 12 16272219586555289487
19973954 147 18340776927054504856
20082192 1 18263361404195762304
20449540 30 18261960751200251781
21160774 45 18055911241204564751
21524375 3 17899988415465385948
23557571 272 18040159530218824957
25610 137 18268157620018985689
3248919 1 18341888546063011641
369184 2 17458341918752595881
74978 22 18116712915475174218
8030462 33 17846493699422497304
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
252.9
5.74
1.86
1.36
0.16
0
-0.08
-0.51
-0.28
-0.01
-0.19
0.04
0.15
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
467.969
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
160.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
17
80
93
82
69
28
85
88
87
97
65
75
20
10
34
105
8
71
83
78
68
79
12
30
74
102
2
101
16
66
89
4
70
29
38
3
72
95
48
42
84
50
53
9
99
96
49
92
7
59
47
11
91
103
62
81
35
46
33
27
14
36
57
21
94
100
51
25
41
86
22
54
64
56
13
106
5
19
98
26
39
61
90
63
32
31
73
104
24
15
60
44
58
18
77
55
6
37
23
76
52
40
45
67
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.28
2 -0.28
3 -0.28
31 0.4
32 0.4
4 -0.28
5 -0.4
6 -0.4
7 0.56
8 0.56
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 13 hydrophobe
1 14 hydrophobe
14
2
0
2
0
0
0
0
1
1