53223703
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
8
8
8
7
6
6
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
2
2
3
4
4
5
5
5
6
6
7
8
8
9
9
10
11
12
12
13
13
13
14
14
15
15
15
16
16
17
19
19
19
10
15
18
34
18
7
17
6
7
9
8
13
12
10
20
11
21
11
22
14
18
23
24
25
16
26
19
27
28
17
29
30
31
32
33
1
1
1
1
2
1
2
2
1
1
1
1
2
2
1
2
1
1
1
1
1
1
1
1
2
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
-4.0162
3.0016
0.9683
1.801
0.0604
-0.5454
1.4817
-1.9154
-0.7039
-2.6795
-2.0737
2.4102
0.2412
3.7525
-4.8378
4.1203
3.1154
2.0341
-6.2147
-2.3991
-0.2467
-2.6265
0.9852
0.7431
-0.4
4.533
-4.439
-4.9131
5.1602
3.3496
-6.6626
-6.1543
-6.876
2.7399
0.3828
2.6067
2.2819
-1.9252
-0.3542
-0.2203
-0.6116
0.0273
-0.2407
0.1411
0.0071
0.4136
-0.3358
0.0686
-0.1365
-1.2721
-2.2219
1.8204
-0.4313
0.134
-0.3369
0.1163
0.4645
-1.3071
-0.2549
0.8201
-1.0751
0.6065
-1.5648
-3.2813
0.4748
-1.163
-0.8222
3.5521
-0.2336
-0.3384
0.6243
0.1662
0.0277
-1.2217
0.1462
-1.3095
1.1891
-0.1481
1.1013
0.2299
-2.488
0.3412
0.8111
0.365
0.2754
0.2063
0.2554
-2.2775
2.1713
2.0296
-2.5551
-2.5468
-3.3728
0.4235
1.2159
1.6128
0.454
0.2903
-0.1657
-0.5571
1.0339
-0.3503
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032C211700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.6927
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 18042695081806598908
11471102 20 18408602556972079296
12236239 1 17703789219346323602
13140716 1 18266167521716758154
13538477 17 17417518215775440822
13583140 156 18267592488712613123
13760787 19 18129663127068679727
14115302 16 17418088840719355846
14289901 80 18411699911440079611
14341114 176 18412549799447208163
15342168 16 18044658843537906124
15375462 478 18059573546737373769
15848700 24 16443066097368446951
16945 1 18409443679162070278
1813 80 18057898939817072598
18785283 64 18114742754417214588
200 152 18342735196197705123
20600515 1 15936971980171041413
20645476 183 17702659002838989391
20645477 70 18409450279978464050
21033648 29 17967798458651497637
21041028 32 18340200787372886696
21267235 1 18342462491676373786
22892500 29 18334295374728001528
23175994 123 18261674749612399518
23352939 185 17386868140125466590
23402539 116 18201432550718799061
23557571 272 17240197721180746861
23559900 14 17313395546977852539
31174 14 18187640297743982822
3286 77 18187363190474776991
3411729 13 15503518121017888348
465052 167 18202288004676944199
474 4 18268145534113130448
7495541 125 17894632552085802474
77492 1 17703501160300760086
8272917 22 18412549811920737662
9999458 23 18334577962138308150
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
368.42
9.09
1.85
1.36
12.34
0.74
0.87
-1.7
-2.23
-2.83
-0.21
0.42
-0.1
-0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
793.747
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
203
Conformer
RMSD
7
2011.04.04
0.6
Diverse Conformer
ID List
6
2012.02.08
1
17
13
11
18
5
8
4
15
16
14
2
9
3
7
12
10
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.36
10 0.08
11 -0.15
12 0.09
13 0.14
14 -0.15
15 0.28
16 -0.15
17 0.16
18 0.63
2 -0.65
20 0.15
21 0.15
22 0.15
26 0.15
29 0.15
3 -0.57
30 0.15
34 0.5
4 -0.62
6 -0.14
7 0.31
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 18 anion
6 4 7 12 14 16 17 rings
6 5 6 8 9 10 11 rings
19
0
0
0
0
0
0
0
1
7