71070
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
8
8
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
7
8
8
8
9
9
10
10
11
22
11
9
20
21
10
12
12
23
24
12
25
26
8
9
13
14
10
15
16
11
17
18
19
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
3
11
7
17
2
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
3.4571
2.4871
2.8861
-1.9733
-3.8454
-4.2002
0.7664
0.0811
2.2952
-1.436
2.744
-3.2622
0.3898
0.4946
0.4621
0.3273
2.6821
-1.692
-1.8506
2.6095
3.9023
3.734
-3.2828
-4.8512
-5.1902
-3.9432
-0.1075
1.6621
-0.1271
0.2203
1.5109
-0.6766
-0.6094
-1.0106
-0.5508
-1.0907
0.4657
0.3136
0.3703
-1.3292
-1.9855
-0.2869
-1.5417
-1.8375
-1.4171
-0.7716
-0.1846
0.5508
2.3369
1.605
-0.4868
-1.6236
1.4468
0.4097
-1.8595
0.0808
-0.3683
0.1646
-0.7299
0.5846
-0.5924
0.4486
0.4413
-0.0263
-1.0515
-1.5126
0.9112
1.3705
-0.328
-0.3127
1.4101
-2.5991
-1.8004
2.1192
-0.5414
-0.4565
0.0526
0.4191
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001159E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.4621
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.711
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12932764 1 18341061773559638567
14390081 3 18409731746776462755
15775835 57 18040434408188994424
177051 138 7853561423168125233
18186145 218 17988653956119585987
19107657 47 15936402338895832855
20233049 118 18260556614916945996
20606313 2 18060698407404737520
20645477 70 16702030746379340726
20671657 53 16915682297186541918
212847 35 18113901515851390061
22485316 2 9295290534255948433
230 275 18202566176770686466
23048698 100 15646774509034444647
23380061 81 16443071581925470318
23402539 116 18272072903489217575
23557571 272 18272385156882092637
3248919 1 16845580806937609171
449060 23 11167940260293598731
53428517 58 17417811776837497527
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
215.29
7.54
1.26
1.14
4.92
0.34
0.25
1.88
-0.16
0.38
-0.12
-1.39
-0.06
0.48
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
407.16
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
131.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
81
27
78
80
16
18
67
2
92
35
36
75
88
8
59
97
89
66
79
7
69
90
71
48
76
77
28
84
85
44
99
47
65
54
68
12
87
42
82
3
23
96
26
21
74
5
40
32
58
86
72
9
13
70
55
83
11
93
15
52
91
57
29
38
17
94
39
33
56
50
98
53
14
64
6
73
10
43
46
20
45
31
22
51
60
19
4
63
24
25
30
61
41
34
95
49
62
37
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.65
10 0.25
11 0.66
12 0.55
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85
9 0.33
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
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation
12
1
1
0
0
0
0
0
1
2