23618134
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
3
1
11
10
13
16
21
3
1
12
1
10
14
18
3
1
13
2
11
14
19
3
1
15
5
17
10
22
2
1
16
6
11
17
23
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
22
23
24
-1.5223
-1.5225
-2.4101
-3.4449
1.9545
1.9542
4.1379
-0.3926
-0.3932
0.3225
0.3225
-0.8963
-0.8964
-1.912
1.7699
1.7699
2.3568
-0.5989
-0.5988
0.1135
0.1134
2.3112
2.3112
2.0666
2.7548
-2.7548
-0.0002
0.0003
2.7321
-2.7322
-0.0001
1.703
-1.7023
0.7916
-0.792
1.1261
-1.1262
0
1.1916
-1.192
-0.0001
0.6695
-0.6693
1.1547
-1.1551
1.3103
-1.3108
-0.0001
-0.3855
-0.3848
-2.3199
0.3634
0.0624
0.0627
-0.0554
2.5408
2.5411
-1.1306
-1.1306
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-0.5951
-0.7862
-0.7861
-0.0253
1.2137
1.2139
-2.1462
-2.1461
-1.7341
-1.7341
1.0285
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0168625600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
88.4849
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.317
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18121217580317899876
10948715 1 18193278713477535929
12423570 1 11258224102060711925
13024252 1 15213304135637072308
13140716 1 18266742570112997414
14817 1 16689282939847090603
16945 1 18410843369863795614
19010151 120 17418100965464546208
20600515 1 15410607142160831925
20691752 17 17914301746034196847
21330990 113 16541847643346423810
21501502 16 18123191461509043575
22344851 262 18130792217861747748
2334 1 17978792642414439190
23419403 2 17483377995916823671
23559900 14 18271802480392008216
2748010 2 18048602808984038948
5845 1 11578327971450239253
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
407.84
4.15
2.99
2.03
2.13
0
1.08
0
-1
0.36
0.36
-0.99
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
805.962
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
240.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
2
3
6
7
4
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
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
2012.02.08
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings
19
6
2
4
0
0
0
0
1
1