11745017
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
9
7
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
2
2
2
3
3
3
4
4
4
5
5
6
6
6
7
7
8
8
9
9
9
10
10
11
11
12
3
9
19
4
6
13
5
14
15
7
8
16
17
18
10
20
11
21
22
23
24
12
25
12
26
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
3
2
4
6
13
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
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24
25
26
-4.1742
3.5611
2.1991
1.187
-0.2468
2.1039
-0.8696
-0.9323
4.5314
-2.2002
-2.2627
-2.8967
1.9953
1.3826
1.3345
2.7605
2.3384
1.1009
3.6365
-0.3404
-0.4474
5.4941
4.7162
4.2583
-2.6945
-2.8051
-0.2147
0.3383
0.1018
0.4308
0.2581
-1.3489
-0.9707
1.3295
0.0979
-1.1307
1.1694
-0.0607
0.7623
-0.193
1.4649
-1.5653
-2.0535
-1.5837
1.3079
-1.8105
2.2912
0.5214
-0.968
0.5804
-2.088
2.002
0.6122
-0.3221
0.1661
-0.9474
-0.5311
0.6385
-0.7089
0.0273
0.7328
-0.3218
0.4145
0.2399
1.0199
-1.831
-1.289
1.4871
-0.1676
1.0066
-0.63
-1.1506
0.17
0.425
0.8955
1.6773
-0.4586
0.8525
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00B336F900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
21.5467
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17989208152987628333
11031198 65 14764353734249217692
11132069 177 18273495684431043692
12119455 92 16343703205532645669
12251169 10 18342458153247454988
12932764 1 17703495636935842214
13024252 1 15646770072633992725
14144814 61 18410856525306424968
15219456 202 17489034751376573844
15375462 189 18334852831507928890
15775835 57 18272370862582266866
16945 1 18272099296543345117
200 152 16081082688616905144
20201158 50 13695868112547872704
20510252 161 17917154892529699385
20528008 55 18201994443371839245
20645464 45 17346883355360598781
20653085 51 12751224926521326995
20871998 184 17917150606136591791
21061003 4 16008751294798580132
22445834 79 18334292033159198786
22485316 2 15864067684801483128
23402539 116 18060411422559784797
23552423 10 18047756180857178733
2748010 2 17982472407638672885
369184 2 18412259519581851253
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
234.7
6.92
1.26
0.89
3.85
0.07
0.05
0.06
-2.04
-0.4
-0.05
0.15
0.03
-0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
473.95
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
139.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
7
8
4
9
3
2
6
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.19
10 -0.15
11 -0.15
12 0.19
19 0.36
2 -0.9
20 0.15
21 0.15
25 0.15
26 0.15
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 2 cation
1 2 donor
6 5 7 8 10 11 12 rings
12
1
0
1
0
0
0
0
1
1