29982893
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
27
28
8
7
6
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
1
2
2
2
3
3
3
4
5
5
6
6
6
7
7
8
8
9
9
9
10
11
12
12
12
13
13
13
4
3
12
18
4
6
14
5
7
8
15
16
17
10
19
11
20
10
11
13
21
22
23
24
25
26
27
28
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
3
2
6
4
14
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
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25
26
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28
1.6073
3.1296
2.2571
1.2151
-0.2047
3.0907
-0.718
-1.0532
-2.9278
-2.0795
-2.4147
2.4819
-4.3837
1.7855
3.645
2.4469
3.8132
3.992
-0.0978
-0.6711
-2.4697
-3.0659
1.5715
2.2392
3.1611
-4.9214
-4.8065
-4.5601
-1.7927
0.3437
0.5255
-0.6143
-0.3264
0.4947
0.881
-1.2583
0.2251
1.1569
-0.9825
0.8267
0.5206
1.5102
-0.4455
0.5894
1.3179
0.8716
1.6159
-2.2026
2.097
-1.7166
0.2647
1.8926
0.6955
0.1663
0.0339
1.5959
-0.46
0.8506
-0.3111
-0.3233
-0.1943
-1.5856
-0.6678
0.4037
0.055
-0.5432
0.5284
2.0594
0.1882
-0.2574
-1.6877
-2.4672
-1.607
0.7155
-1.1713
0.7828
-0.9244
0.9956
2.2892
1.9938
2.908
-0.6969
1.0738
0.2992
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01C980AD00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
31.315
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107287 299 18272100382801013870
10857977 72 18334575780358049777
11031198 65 18201442458485664710
11132069 177 18408600375102358053
11543360 7 16200137812447700677
12251169 10 17676199182739563672
12932764 1 18060701675948475423
13538477 17 17458347493366918850
15669948 3 18041284386406578775
15775835 57 17989200469159176158
16945 1 18409167740155559237
17846911 113 18335133185725138713
18186145 218 17632579323193491641
19026448 4 17203332230114657263
20528008 55 18413106152341418631
20559304 39 17603300432315546964
20645464 45 18130498716828882699
20653085 51 16343431622145062545
22445834 79 16226313838034816096
230 275 18261949657109322006
23048698 100 16443346476748578405
23402539 116 18188195568522758423
23559900 14 18261114015340220966
23598294 1 17823426078668744339
2748010 2 17972034743534545309
3248919 1 18187080654815224191
4072396 5 17604133841145058321
449060 62 18337682927330327423
474 4 16199571628199062424
53812653 166 18343581854136226048
7364860 26 18199465459365100582
81228 2 17624409075505196102
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
256.68
6.3
1.35
1.3
2.38
0.09
-0.51
0.9
-1.32
-0.05
0.19
-1.39
-0.34
-0.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
522.302
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
151.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
17
15
7
2
9
13
18
11
5
12
8
4
16
10
3
14
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.57
10 -0.15
11 -0.15
12 0.27
13 0.14
18 0.36
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
3 0.33
4 0.42
5 0.09
7 -0.15
8 -0.15
9 -0.14
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
4
1 1 acceptor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings
13
1
1
0
0
0
0
0
1
7