12313421
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
15
12
20
2
1
11
10
13
16
21
1
1
12
1
10
14
18
1
1
13
2
14
11
19
2
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
1.4677
1.468
1.9264
3.5405
-2.4077
-2.4074
-4.0552
0.9659
0.9664
-0.4615
-0.4614
0.9344
0.9346
1.8349
-1.7386
-1.7384
-2.6716
0.9515
0.9516
-0.5168
-0.5168
-1.5659
-1.5657
-3.0661
2.7655
-2.7652
0.0002
0.0002
2.7177
-2.7178
-0.0001
1.7105
-1.7107
0.7866
-0.7866
1.1272
-1.1271
0.0001
1.1941
-1.1942
-0.0001
0.6694
-0.6696
1.127
-1.127
1.3428
-1.3429
-0.0002
-0.5073
-0.5077
-2.6036
-0.2221
-0.6858
-0.6858
0.8133
2.5844
2.5841
-0.813
-0.813
-0.198
-0.1981
-0.8122
-0.066
-0.066
-0.2994
1.2481
1.2481
-1.8565
-1.8565
1.0032
1.0032
-1.3234
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBE34D00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
85.3443
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.264
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18044942272623924740
10948715 1 18114468859783117548
11680611 10 18191843782310749363
12423570 1 10101115309309427236
12491281 212 17831590034246281996
12716301 132 18125986196802494865
13132413 78 18341608175288541396
13140716 1 18267028443210065721
13538477 17 18187917404902633223
14787075 74 16454317695970942683
14817 1 8574427561101501022
16945 1 18338814363075442391
20511035 2 18058140921746466005
20600515 1 17840580393092738248
20691752 17 17896878974552966813
21501502 16 18126009501041731389
22344851 341 18271537497345688446
2334 1 17978513366566479061
23419403 2 16332124016989918914
23526113 38 17704073971256552230
2748010 2 18122621644029425709
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
407.84
4.45
2.99
2.13
3.01
0
-1.03
0
0.47
0.54
0.19
-1.36
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
805.081
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
241.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
2
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