231309
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
6
6
6
7
7
8
8
10
10
11
11
12
4
20
9
9
22
23
5
6
13
7
8
9
14
15
10
16
11
17
12
18
12
19
21
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
4
1
5
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
23
-0.8845
-3.4243
-3.7781
-0.6052
0.8607
-1.5022
1.4971
1.5365
-2.9827
2.8493
2.8886
3.545
-0.8094
-1.2782
-1.3242
0.9753
1.0328
3.3598
3.4303
-1.7895
4.5975
-4.7898
-3.3907
-1.6676
-0.3487
0.9145
-0.2676
-0.0733
0.4616
-0.9725
1.0001
0.2848
-0.7932
1.1794
0.2827
0.076
1.5352
0.0734
-1.8093
1.7043
-1.4891
2.0176
-1.7965
0.423
0.8794
1.433
0.5406
0.8038
-1.0838
0.5654
0.2493
-0.4413
-0.5897
0.8048
-0.1501
-0.8815
0.5128
-0.3303
1.5871
-0.4483
-1.453
-1.0442
1.4608
-1.5409
0.9413
0.8711
-0.5584
-1.016
-1.8657
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003878D00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
27.9334
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.374
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18411416254034744656
11031198 65 18201726184204664404
11062470 55 14764348232232347226
11471102 20 18131069329331111500
12138202 97 18337952393288691814
12932764 1 18334856121395043531
14325111 11 18334293158577585371
14350558 41 14764351513640278212
15219456 202 18341898544942094434
15775835 57 17095519578366073485
16945 1 18131070415873356906
17844478 74 18336555962203212009
18186145 218 18341336608537540921
19422 9 16559032692482444421
20201158 50 18273218582005476822
20279233 1 18408319986573051155
20645477 70 18059010579815320591
21119208 17 17060618884614373165
23402539 116 18334563651412688644
23402655 69 17989204815582053885
25 1 18342743987631821318
2748010 2 17914057757458192584
276578 36 17095520656370995848
3248919 1 17561079202830588219
6333449 129 18339360876437311699
77492 1 15985112906960496690
81228 2 17829330529414729635
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
230.23
6.43
1.24
0.97
3.23
0.11
-0.06
-1.07
-1.34
-0.63
0.1
0.41
0.01
0.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
473.731
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
131.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
9
20
13
8
6
19
3
12
11
5
17
18
16
2
7
10
14
4
15
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.4
21 0.15
22 0.37
23 0.37
3 -0.8
4 0.42
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.57
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
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
6 5 7 8 10 11 12 rings
12
1
0
1
0
0
0
0
1
2