57503811
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
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
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
11
12
12
12
15
15
15
16
17
12
13
13
14
14
16
17
18
10
11
13
19
14
15
20
16
17
21
13
14
18
16
22
23
24
18
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
9
10
11
13
19
3
1
10
9
14
15
20
3
1
11
9
16
17
21
3
1
12
1
13
14
18
3
1
16
6
11
15
24
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
-3.0283
-1.7605
-0.6755
-2.2626
-0.9718
3.6863
1.9744
-1.1359
0.5792
0.3452
1.5966
-1.2954
-0.7883
-0.9941
1.6497
2.5601
0.922
-0.4009
1.0114
0.2299
2.1023
1.4914
2.1117
3.1875
-0.71
1.8547
-0.6293
2.0834
0.0598
1.5355
-2.8497
-2.9719
0.9205
1.4608
-0.2252
-0.2777
0.4407
0.7822
1.1417
0.3942
-1.4816
-1.5284
1.697
2.5512
-0.4701
0.5142
2.0627
-0.3364
0.2065
1.9105
2.8045
-1.2221
-2.7196
0.4192
-0.0625
-0.7932
0.8568
-0.5981
0.6376
0.0655
1.3617
-1.0706
-1.3599
-0.3834
0.1073
-0.1602
1.5001
-0.5541
1.5801
-2.2384
-1.7345
-0.9013
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
036D704300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
75.1352
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11.021
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18340486660379777581
10948715 1 18116135710525713229
12423570 1 12737796268957479169
13024252 1 15141226793561271192
13140716 1 17977387457800747963
13898156 1 16986587542565957736
141345 1 13221458471809876591
144361 1 18041282152907260929
14614273 12 18336542815160476358
14817 1 12505788036938829053
15881359 60 17895765104717515008
16945 1 18262230144296276207
20511035 2 17896895256916228902
22344851 262 18190181380637444059
22344851 341 17677880241339372257
2334 1 18337671914670365446
23419403 2 17608670313623995740
23559900 14 16883016782232253442
2748010 2 18189332368634585630
528886 8 18118674650425204815
5845 1 12532481550635925525
81228 2 17339599237098310994
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
385.39
3.71
2.79
2.22
1.93
1.82
-0.34
-1.2
0.01
0.12
0.35
-1.18
-0.5
-0.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
760.105
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
220.2
Conformer
RMSD
7
2012.02.08
0.6
Diverse Conformer
ID List
6
2012.02.08
1
4
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.29
11 0.14
12 0.43
13 0.58
14 0.58
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
5 9 10 11 15 16 rings
8 9 10 11 12 13 14 17 18 rings
18
5
0
5
0
0
0
0
1
1