5428529
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
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
7
7
7
8
9
10
10
11
11
12
12
12
13
13
8
15
9
24
14
25
15
6
8
9
7
10
12
16
17
11
13
15
18
14
19
20
21
22
14
23
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
1
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
25
-0.6132
0.8452
4.0141
-2.827
0.0195
-1.404
-1.8719
0.3702
1.0565
-2.3173
1.6984
-2.113
2.3928
2.7131
-1.9633
-1.2416
-2.8362
-3.3792
1.937
-2.4878
-1.1947
-2.8579
3.1907
1.6952
4.5818
-2.0341
2.5986
-0.8774
-2.6048
0.3168
0.6652
2.0836
-1.0258
1.2585
-0.3146
-1.4424
2.7479
0.8561
-0.4923
-1.7355
2.6833
2.0781
-0.0971
-2.496
3.7663
2.813
2.2033
1.5949
3.0706
-0.0892
0.0754
-0.3075
0.187
0.0236
-0.1249
-0.2279
-0.3903
0.0239
-0.1668
-0.1758
0.1295
0.9498
-0.0623
0.0856
-0.0194
-1.0496
-0.9203
-0.2458
0.2446
0.8025
1.5421
1.5405
-0.0956
-0.3108
0.1372
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0052D53100000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
46.4912
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.472
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10493431 412 18125445211106538713
10967382 1 18049721810962355292
12382932 28 18194680371886147504
13140716 1 18338520866860057003
13380535 76 18196929972634255743
15001771 113 18337393858619465117
15309172 13 17977670805452193521
15906896 17 18129938975769945677
16945 1 18410577292302714383
193761 8 18337953501305890612
19591789 44 17331128195574779174
19973954 147 18410009983052400652
20510252 161 18341891934929293456
20871998 184 18272931634918853422
21501502 16 18336271231593740188
22802520 49 17985841323829664854
2334 1 18050005798684994095
23402539 116 18270666585626594421
23419403 2 16105484210349412869
23552423 10 18116431633814280758
23559900 14 18126849297189835902
2748010 2 17977955583427183095
528886 8 18194113015201380336
54173680 148 18410010996823197866
6992083 37 18261118413397288108
7364860 26 18051976119406407876
81228 2 18408888438448215555
8809292 202 18260830431429079443
90316 7 17825365424597637560
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
285.22
4.53
3.06
0.68
2.82
0.11
0.05
-0.43
0.38
-2.45
0.22
-0.17
0.21
-0.37
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
618.748
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
156.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
2
1
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.23
10 -0.14
11 -0.15
13 -0.15
14 0.08
15 0.71
18 0.15
19 0.15
2 -0.53
23 0.15
24 0.45
25 0.45
3 -0.53
4 -0.57
5 0.03
6 -0.17
7 0.14
8 0.08
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 8 10 15 rings
6 5 8 9 11 13 14 rings
15
0
0
0
0
0
0
0
1
33