765
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
8
8
8
8
8
7
7
7
7
7
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
2
2
3
3
4
4
5
6
6
6
7
7
7
8
8
9
9
10
10
10
11
11
12
12
13
13
14
14
15
15
16
17
18
11
14
12
27
13
29
15
31
19
11
16
17
16
20
30
17
18
19
20
20
32
33
12
21
13
22
14
23
15
24
25
26
18
28
19
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
11
1
6
12
21
3
1
12
2
11
13
22
3
1
13
3
12
14
23
3
1
14
1
13
15
24
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
1.755
3.0207
1.7248
3.1321
-4.5274
-0.1461
-0.6851
-2.245
-3.0344
-1.4183
1.3155
2.0085
2.6404
2.8622
2.9353
-0.9749
-0.9647
-2.2484
-3.3759
-1.7744
1.588
1.3222
3.5782
3.7604
2.024
3.7764
3.633
-0.5716
1.5797
0.2581
2.3821
-0.4469
-2.1186
-0.054
-2.5037
0.6471
2.3024
-0.3178
-1.3243
0.9933
-2.1159
1.435
3.1328
-1.3126
-1.5079
-0.1594
0.4114
1.9251
-0.2875
-2.4174
-0.7766
0.1001
1.8301
-2.0937
-1.8409
-0.2167
-0.0268
2.4192
2.3053
-2.2319
-3.4006
0.2174
1.357
1.9548
3.4243
3.8426
1.0621
-0.7056
-1.8528
1.7083
-0.0314
0.4344
-0.0679
0.47
-0.2975
-0.5447
0.52
-0.8319
-1.1223
0.2733
0.3551
0.175
0.6068
0.1984
-0.0468
-0.3027
1.2399
-1.617
-1.6838
0.7269
0.0105
-0.2325
-0.0013
0.8274
-2.7129
-0.0955
2.2208
-0.5448
-0.7295
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000002FD00000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
54.3852
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
76.372
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18262806288225830565
10608611 8 18411980256355016514
10871710 139 15674629906265468472
10967382 1 18336265725493054945
11132069 177 18264765630963285065
11640471 11 16806184291986541300
12382932 28 18263362662631684001
12403259 226 18266458706976455047
12553582 1 17686357755389934779
13140716 1 17903359556533287921
13544592 271 18193832875959336475
13764800 53 17968109632915369819
14223421 5 18411135852984207952
16945 1 18335149729564616535
17802600 8 18337389340229460702
18186145 218 18188208685300165303
19049666 15 18340770338701065312
19786989 88 17346881169253854734
20510252 161 18411420570930557945
20715895 44 17605811682893834805
21618674 68 18413102879312764021
22802520 49 18341062842900889826
23114952 82 18130521772630059214
2334 1 18262524817823824283
23557571 272 18194410115232307530
23559900 14 18410015459520864140
2748010 2 18336837492956670019
3286 77 18338515214524852958
350125 39 18119253861356858849
3524813 1 18201154476808041768
5262128 65 17702393840279930988
537710 114 18187370947850351949
7364860 26 18342175544879595034
81228 2 18261683657079049185
9709674 26 18412546509022705167
9925002 15 16257281948245810966
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
357.34
6.11
2.92
1.1
1.97
0.63
0.08
0.99
0.01
-0.33
-0.18
-1.03
0.23
1.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
779.74
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
192
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
5
50
24
97
117
64
52
125
115
105
43
60
108
58
122
72
14
84
74
1
101
54
106
40
44
59
93
120
38
9
86
3
41
104
113
62
114
48
69
10
19
85
96
22
73
70
111
46
47
6
39
42
109
37
15
121
71
29
55
68
51
35
45
28
103
32
17
77
107
31
25
81
87
112
4
119
36
26
66
82
123
124
30
63
83
12
2
56
67
7
95
33
27
57
89
13
23
88
100
90
18
76
21
116
98
110
8
118
94
53
20
80
34
99
61
49
65
102
16
11
78
79
91
92
75
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.56
10 -0.85
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.04
18 0.14
19 0.87
2 -0.68
20 0.55
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.53
8 -0.57
9 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
3 6 8 17 cation
5 1 11 12 13 14 rings
5 6 8 16 17 18 rings
6 7 9 16 18 19 20 rings
20
4
0
4
0
0
0
0
1
6