15102787
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
34
35
36
37
38
8
8
8
7
6
6
6
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
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
8
9
10
11
12
13
13
14
14
14
15
15
15
16
16
16
17
17
17
7
8
9
16
10
17
13
31
32
6
11
12
13
18
19
9
10
14
15
20
11
12
21
22
23
24
25
26
27
28
29
30
33
34
35
36
37
38
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
2
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
2.1577
0.8085
0.7997
-5.6406
-1.8823
-3.333
0.8316
3.0825
0.1553
0.1509
-1.2017
-1.2061
-4.2247
3.9336
3.9302
0.8239
0.8146
-3.5618
-3.5633
2.5517
-1.7241
-1.7321
-4.0253
-4.0034
4.4444
3.3148
4.6852
4.6814
3.3088
4.4412
-5.8366
-5.8582
1.3872
-0.1949
1.3169
-0.2048
1.3115
1.3737
-0.0023
2.3942
-2.3952
-0.0133
0.0047
0.0078
-0.0003
-0.0034
1.2089
-1.2072
1.2114
-1.2046
0.01
1.2555
-1.2647
2.9584
-2.9599
0.8813
-0.8666
-0.0025
2.157
-2.1483
0.8993
-0.8607
1.3305
2.1521
1.2696
-1.2807
-2.1595
-1.3415
-0.8364
0.79
3.8949
3.1752
2.2817
-3.1724
-2.2856
-3.8988
0.4365
0.113
0.1123
0.0261
-0.527
-0.8726
0.1191
-0.6485
-0.0428
-0.0421
-0.3658
-0.3653
0.3773
-0.5821
-0.5828
1.4229
1.4219
-1.4978
-1.496
-1.6107
-0.4894
-0.4888
0.986
1.0052
0.3842
-0.6815
-1.3775
-1.3785
-0.6822
0.3832
-0.5426
-0.5628
1.3855
1.7591
2.128
1.7595
2.1265
1.3834
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00E6734300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
64.0556
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.529
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18259984890656185425
10906281 52 18198914784950353312
11471102 20 18410853270106343189
13140716 1 18194108832113983961
13380536 305 18338231677742306689
14790565 3 18410303514156182013
15048467 5 15913323606992684336
15375462 189 18411411779137556651
16945 1 18338497699737611029
18186145 218 18269542992064714845
187816 3 18410864256817250758
19591789 44 18263365948508992723
19784866 9 18260546684567227651
20511035 2 17908146825580632324
20645476 183 17677059052651959558
20832881 197 18271812314970447320
21501502 16 18047466721493819653
2334 1 17905315578975821981
23402539 116 18059569153333846934
23419403 2 15939549218252571205
23559900 14 18340488976243018956
25 1 18410009970077873614
2748010 2 18047741891353116351
3250762 1 17762623193306053112
353137 74 18266178327585416716
537710 114 18409736166166182164
53812653 166 18337668715014519473
7364860 26 17915453007275159456
81228 2 17252856664565218203
9999458 23 18334857264135789493
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
327.26
7.28
2.78
1.02
6.5
0
0.28
0.01
-1.57
-1.87
1.46
-0.22
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
658.698
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
194.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
3
11
8
10
6
12
5
7
4
2
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.27
16 0.28
17 0.28
2 -0.36
21 0.15
22 0.15
3 -0.36
31 0.36
32 0.36
4 -0.99
5 -0.14
6 0.14
7 0.08
8 0.28
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 8 14 15 hydrophobe
6 5 7 9 10 11 12 rings
17
0
0
0
0
0
0
0
1
1