8490
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
8
8
8
8
8
8
7
7
7
7
7
7
6
6
6
1
1
1
1
1
1
1
-1
2
-1
3
-1
10
1
11
1
12
1
1
2
3
4
5
6
7
7
7
8
8
8
9
9
9
13
13
14
14
15
15
10
11
12
10
11
12
10
13
14
11
13
15
12
14
15
16
17
18
19
20
21
1
1
1
2
2
2
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
-1.9565
-3.0687
3.4394
0.1804
-1.4542
2.8626
-0.384
-0.9751
1.354
-0.7468
-1.901
2.6475
-1.3651
0.9814
0.386
-1.4889
-2.3306
1.6685
1.0836
0.429
0.6539
2.8417
-1.5771
0.2734
3.4068
-3.0876
-1.8602
1.3464
-1.0018
-0.3396
2.6261
-1.9596
-0.6663
0.3431
1.0102
-1.3554
0.3698
0.5879
1.7247
1.0982
-1.4906
-2.3048
0.025
0.0061
-0.0206
0.2043
0.1777
0.1593
-0.2908
-0.3003
-0.31
0.0011
-0.018
-0.0368
0.1439
0.1344
0.1248
1.2369
-0.3181
-0.3386
1.2265
1.2162
-0.3591
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000212A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
56.4264
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.748
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17329429445825252692
10967382 1 17906452478125123941
13380535 76 17836077871169531438
14648413 74 17759801837948239403
16945 1 18338800018143220758
17990270 104 17761207017818674283
19021347 11 17257932589748250893
19021347 4 17762338015735217394
193761 8 18338797943569073877
20510252 161 18198902513653347192
20645476 183 17684679548589979806
20645477 70 17400063670923214079
20711985 365 18337390431388758134
20871998 184 18273214170831419062
21524375 3 17695617459834197172
23526114 1 17690280829719195662
23552423 10 17619632818516082335
23557571 272 18272665536747767892
23559900 14 17695351370523163398
23598294 1 18336265635193344610
241688 4 18410856606884430241
2748010 2 18268421519852150068
305870 269 17113537013559858512
3071541 12 17762624288412177533
352729 6 18122626041754163591
54173680 148 18337954480558265147
7364860 26 17691126358619654179
81228 2 18411140212175488530
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
243.59
3.83
3.81
0.56
2.19
1.98
0
-1.97
0.04
-2.21
0.25
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
499.063
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
139.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
10
3
11
8
4
12
9
7
6
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.52
10 1.03
11 1.03
12 1.03
13 0.54
14 0.54
15 0.54
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.53
8 -0.53
9 -0.53
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.2
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
1 5 acceptor
1 6 acceptor
6 7 8 9 13 14 15 rings
15
0
0
0
0
0
0
0
1
1