12313426
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
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
2
3
4
5
6
7
8
9
10
10
10
10
11
11
11
12
12
13
13
15
15
16
16
17
18
12
13
14
14
15
16
17
18
19
11
12
15
20
13
16
21
14
18
14
19
17
22
17
23
24
19
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
10
11
12
15
20
1
1
11
10
16
13
21
2
1
12
1
10
14
18
1
1
13
2
14
11
19
2
1
15
5
10
17
22
1
1
16
6
17
11
23
2
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
0.928
0.9276
2.5125
-0.3055
-2.4211
-2.4204
-4.2592
2.9447
2.9452
-0.4656
-0.4654
0.8255
0.8255
0.935
-1.8486
-1.8485
-2.7317
1.961
1.9612
-0.353
-0.3524
-1.855
-1.855
-2.9818
2.7628
-2.7624
0.0008
0.0002
2.6988
-2.6989
-0.0005
1.7156
-1.7166
0.7893
-0.7891
1.1264
-1.1261
0.0003
1.2001
-1.2003
0
0.6706
-0.6709
1.1338
-1.1337
1.4037
-1.4043
0.0001
-0.7966
-0.7978
-2.1724
-2.5438
0.8869
0.8879
-0.4407
1.6178
1.6159
0.6295
0.6295
-0.1892
-0.1897
-1.2657
0.1113
0.1118
0.4657
0.7201
0.7195
1.6688
1.6688
-0.9596
-0.9591
1.5343
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBE35200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
89.9838
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.204
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18339350972010326602
10948715 1 17703219745179447520
11578080 2 17604691305956277468
12011746 2 18410566267422300358
12326174 3 15502667039241614436
12423570 1 17483410994350765570
12633257 1 17980186501067846800
13134695 92 18041823056846319237
13140716 1 18267028443336692779
13538477 17 18187376462213949955
14142880 1 16262586962795408352
14178342 30 18408603686232032489
14181834 199 17677065528987654574
14817 1 16388474576113111780
15375462 478 18200856418714291457
16945 1 18338529589859234259
1813 80 17024876940319963778
20511035 2 18130512933223503381
20559304 39 18187089472340897857
21524375 3 17488732510396796640
22112679 90 18189909603612433320
2334 1 17907024220161449923
23402539 116 18268407076383535687
23419403 2 17681237059181926134
23526113 38 17630635365113359398
23557571 272 18128262379335345571
23559900 14 18411991277510156086
2748010 2 18125735722957755187
3286 77 18337097960989515907
7364860 26 18201157659204442226
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
407.84
4.92
2.98
1.89
2.9
0
-1.01
0
1.31
0.32
0.65
-1.32
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
804.539
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
241.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings
19
6
6
0
0
0
0
0
1
1