8130
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
3
4
9
10
5
11
12
6
13
14
7
15
16
8
17
18
19
20
21
22
2
1
1
1
1
1
1
1
1
1
1
1
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
22
3.3867
-0.5354
-1.7034
0.8104
-3.047
1.9942
-4.211
3.3053
-0.6072
-0.5928
-1.619
-1.6544
0.8703
0.8654
-3.11
-3.1305
1.9632
1.9791
-5.1616
-4.1749
-4.1956
4.2099
1.0806
-0.6544
0.3339
0.0765
-0.3927
-0.885
0.5845
-0.1434
-1.321
-1.2827
1.0134
0.9494
0.6985
0.7612
-0.9892
-1.0867
-1.5023
-1.5471
0.0437
1.2746
1.1731
-0.7746
-0.0235
0.0086
0.0182
0.0337
-0.0377
-0.0056
0.0049
0.0015
0.8765
-0.8885
-0.8387
0.9247
0.9359
-0.8224
-0.9553
0.8069
-0.9094
0.8663
-0.0371
-0.8441
0.9276
0.0188
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001FC200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-2.0981
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18409449180746118607
12932764 1 15769483245073291463
14325111 11 18410573981057145283
14390081 3 18409448089755899144
170605 34 18408041810194735322
190213 19 17346881147710504619
20645477 70 18200031733586253663
20719005 15 18410575089337958283
21293036 1 16200431385851145530
5460574 1 9223229650125527978
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
158.77
7.59
0.95
0.61
2.23
0.04
0
1.64
0.06
-0.34
0
0.04
-0.01
-0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
278.827
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
104.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
42
43
16
9
37
29
40
41
12
6
20
18
27
32
11
44
8
22
39
3
28
2
17
4
31
25
13
38
21
36
15
34
5
33
19
35
10
14
26
23
7
24
30
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
4
1 -0.57
22 0.06
6 0.06
8 0.45
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
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
8
0
0
0
0
0
0
0
1
2