786809
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
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
16
17
18
5
7
9
6
8
10
6
17
18
11
19
12
20
13
21
14
22
15
23
16
24
15
25
16
26
27
28
3
3
1
2
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
5
3
17
6
4
18
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
25
26
27
28
-1.9193
2.1505
-1.4554
1.4626
-0.6462
0.7214
-1.8435
1.8002
-1.8434
1.8013
-2.6197
2.5
-2.6196
2.5011
-3.0076
2.8504
-1.341
1.5083
-1.5499
1.5334
-1.5499
1.5354
-2.9216
2.7718
-2.9216
2.7738
-3.6117
3.3951
-3.5122
-3.3806
-0.0323
0.0618
-1.241
-1.2169
0.5476
0.6454
0.547
0.6446
1.7065
1.8519
1.7061
1.8513
2.2858
2.4549
-2.5059
-2.4139
0.1087
0.1856
0.1078
0.1842
2.1581
2.3221
2.1573
2.321
3.1883
3.3944
0.001
-0.0016
0
0.0002
0.0004
0
1.2079
-1.2078
-1.2081
1.2083
1.2077
-1.2077
-1.2083
1.2081
-0.0003
0.0001
0.0008
-0.0007
2.1586
-2.1556
-2.1587
2.1561
2.1481
-2.1483
-2.1488
2.1487
-0.0004
0.0001
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000C017900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
53.613
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
10165383 225 18049760452736268253
11578080 2 12986366358873433614
13132413 78 17622446034979701792
13134695 92 17907569234104849732
13140716 1 18411698816144265352
13764800 53 18268436904657379393
14614273 12 18265046010776011143
14713325 29 17029423678798730870
14955137 171 17838353886204452163
15490181 7 18338817678785212134
15490181 8 18338779174403403494
15852999 172 18049684590744171573
16945 1 18338798905904901126
17357990 137 17200526112984331217
18981168 100 18410581690333602497
19868273 325 16969702776669791118
20510252 161 17979917442809920064
20511035 2 18272642416316704286
20600515 1 17983297015521681162
20671657 1 18338522936796760684
21041028 32 17619360809388848784
21524375 3 18409454690909630033
22802520 49 17701844247854602796
23175994 123 17541674815317487143
23402539 116 17622723541464582102
23419403 2 14285494163526455439
23557571 272 17478058619187298788
23558518 356 18335130986675957915
2748010 2 18188777137038030021
305870 269 18411416211491195136
3060560 45 17833812899134430231
3286 77 18046638806618608945
350125 39 18410020943693291786
589210 1 18410851070693281926
6442390 28 18124342611533952835
6992083 37 18042382764611466120
81228 2 17690858069271585770
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
360.47
4.73
3.94
1.27
0.23
3.46
0
-3.21
0
-0.19
0
0.02
-0.76
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
782.078
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
191.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
28
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.49
18 0.49
19 0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.03
4 0.03
5 0.04
6 0.04
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 acceptor
1 2 acceptor
6 3 7 9 11 13 15 rings
6 4 8 10 12 14 16 rings
18
0
0
0
1
1
0
0
1
1