311
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
5
6
7
8
8
8
9
9
9
10
10
10
8
18
11
19
11
12
20
13
21
12
13
9
10
11
12
14
15
13
16
17
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
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
0.0296
-0.8558
-1.3554
-2.3908
3.5351
-2.5559
2.5438
0.1007
-0.4905
1.5374
-0.765
-1.9098
2.5767
0.112
-0.4574
1.8842
1.5589
0.462
-1.4293
-3.3078
4.1914
0.2095
1.7979
2.2689
-2.3046
-0.4033
-0.6265
-1.1245
0.362
-0.8791
0.7096
1.5773
-1.2305
-0.3568
-1.7555
-0.7614
1.608
0.9361
0.9771
2.5669
-2.5252
-1.1116
1.6069
-1.4962
0.6622
-0.7871
-0.9273
0.7317
0.9835
0.1941
-0.4971
-0.2266
-0.1587
-0.1154
0.03
-0.2286
-1.5866
0.3
-1.3004
2.0186
-1.7015
-0.5172
-0.7546
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000013700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
17.5694
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
56.016
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10702982 57 17463391842256417873
12138202 97 18192991526067552589
12326174 3 17322922991420993577
12932764 1 18042411240328800624
13024252 1 15792027639921058512
14128692 85 18269280238481013326
14817 1 9942105891921267657
16945 1 18343585109695023515
20645477 70 17476065200380142063
20653085 51 13623797311369477894
20653091 64 17695913610814411051
20708731 107 17612876315257732775
20711985 344 18410006620035063531
207724 885 18265058105667816731
20871998 184 18339654329919250093
23552423 10 18189055450670975340
7364860 26 17478889845450249751
81228 2 18409442574959914489
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
226.45
3.98
2.07
1.13
2.56
0.48
0.07
-2.13
-0.35
-1.57
-0.32
0.01
0.15
-0.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.358
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
132.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
33
37
8
38
48
27
9
40
15
20
7
43
17
45
34
18
44
32
6
42
16
26
19
39
14
12
24
4
36
28
35
22
47
10
5
23
41
29
3
21
31
46
11
25
30
2
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
18 0.4
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 0.34
9 0.06
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 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 11 anion
3 4 6 12 anion
3 5 7 13 anion
13
0
0
0
0
0
0
0
1
1