5284469
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
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
10
10
10
11
11
11
13
13
14
15
16
16
17
17
18
18
9
11
12
12
13
14
16
17
10
12
13
15
16
17
12
14
15
14
19
20
18
21
22
23
24
25
26
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
9
1
10
12
13
3
1
11
2
12
14
15
3
1
13
5
9
14
19
3
1
14
6
11
13
20
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
-0.2918
1.9805
0.3731
2.6465
2.1784
1.382
-2.6635
-3.5172
0.1184
-1.1663
1.0448
1.026
0.9598
1.6437
-0.4604
-1.8788
-2.2955
-1.0795
0.3625
2.732
-1.2464
-2.66
-1.9649
-2.7931
-2.111
-0.5034
2.2796
-2.5509
-1.0343
0.3781
2.5743
-0.5531
2.1982
-1.2083
0.8933
0.0729
-1.0613
-0.1922
1.2753
-0.0724
-1.2421
0.6898
-0.1045
-2.3424
1.6792
-0.0092
0.8748
0.046
-0.5729
0.8138
-2.4182
-3.236
-1.4905
-0.0119
-2.6041
-1.7036
0.6133
2.8643
0.7788
-0.39
-0.4738
0.0194
0.1227
-1.1653
0.8149
1.1698
0.3902
1.2501
-1.0258
0.8414
1.6248
1.0597
2.1174
1.6653
-1.947
-1.3445
1.1404
1.0634
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0050A27500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
103.6618
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
5.074
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18197793119221335934
10948715 1 17979907534156902753
12423570 1 17185888731200221970
12491281 212 17898039981696488916
13024252 1 12689531337961814232
13132413 78 18124882248446939728
144361 1 18059019504572394239
14817 1 14467757208265186379
15881359 60 17620701350243597729
16945 1 18341337781000367834
20511035 2 17773857732219250067
21524375 3 17844245348663119656
22344851 12 15050628182083308365
229495 10 11882290520896661368
2334 1 18334584507779191439
23419403 2 17556827301050411130
2748010 2 18114733867960541583
528886 8 17899163566362731717
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
3.73
2.75
2.25
2.18
0.44
-0.05
0.14
0.02
-0.25
-0.21
-1.03
-0.21
-0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
742.527
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
233.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
7
8
6
5
4
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.29
10 0.14
11 0.43
12 0.58
13 0.29
14 0.29
15 -0.28
16 0.29
17 0.29
18 -0.3
2 -0.29
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
1
7 9 10 11 12 13 14 15 rings
18
4
0
4
0
0
0
0
1
1