848548
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
7
7
8
9
10
10
10
13
13
13
11
13
11
12
6
7
10
8
9
11
8
14
9
15
16
17
12
18
19
20
21
22
1
1
2
3
2
1
1
2
1
1
1
1
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
22
-3.1414
-3.1021
4.5212
1.6624
-1.0806
1.0659
0.8875
-0.3056
-0.484
3.1289
-2.5108
3.912
-4.5533
1.6586
1.3405
-0.7493
-1.052
3.3383
3.4674
-4.913
-4.765
-5.0629
-0.929
1.3459
-0.3732
0.0631
0.2117
1.297
-1.0966
1.3713
-1.0223
-0.0167
0.2898
-0.2165
-0.9245
2.2079
-2.0643
2.3432
-1.9481
-0.8321
0.8964
-1.9545
-0.5453
-0.3217
-0.1173
-0.3992
-1.3749
0.5732
0.0868
0.3145
0.589
0.0712
0.3458
0.8329
-0.1653
-0.3999
-0.3567
0.2981
0.7882
-0.1283
0.3668
1.5369
1.3388
-0.2868
-1.3609
0.4008
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000CF2A400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
31.5959
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
10465860 71 18410022039426663836
11062470 55 12757144671487338035
11543360 7 15936690444969765243
12032990 46 18272089413322430434
13705890 14 17561363993764514542
13760787 5 17531246123674230704
14325111 11 18408877438773291409
14911166 2 18334577962190971094
14993402 34 17676489462314763806
15536298 74 18341889757418213176
16945 1 18335973220729092080
18186145 218 18412821382734850264
19026448 4 17203320109321458648
19026448 5 16660636324095239192
1986462 14 18341612594525026325
20645476 183 17676215697168768586
20871999 31 18335425659759569340
21293036 1 18333733528792113384
23402539 116 18336823109532747340
23402655 69 18262502699248548469
23559900 14 18412826877020920810
2748010 2 18046906258089105672
42 15 15482676788008640287
449060 50 17274528949540109360
4990 188 18272090478843624038
57096353 35 18113894961678522918
7364860 26 18127126600904099408
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
250.81
7.79
1.32
0.88
0.34
0.25
0.11
-1.88
2.61
0.61
-0.04
-0.81
-0.08
0.18
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
519.211
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
141.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
6
3
4
2
7
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.43
10 0.34
11 0.63
12 0.36
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.56
4 -0.14
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15
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
2012.05.21
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
13
0
0
0
0
0
0
0
1
1