16800645
1
2
3
4
5
6
7
8
9
10
11
12
13
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17
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19
20
21
22
23
24
25
26
27
28
29
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32
33
34
35
36
37
38
39
40
8
7
7
7
6
6
6
6
6
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
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
7
8
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
19
19
19
20
21
21
22
22
23
23
24
24
25
9
7
9
26
5
8
10
20
6
9
10
11
8
12
13
14
16
27
15
28
17
29
18
30
17
32
18
31
33
34
20
21
22
35
23
36
24
37
25
38
25
39
40
2
1
1
1
2
1
1
2
1
1
1
2
1
2
2
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
2
1
2
1
1
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
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24
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26
27
28
29
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31
32
33
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36
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39
40
1.7478
2.5223
1.4109
-1.3807
1.3561
0.7336
2.5931
2.0238
1.9003
-0.5941
1.4994
3.2125
2.0815
-1.1556
3.2638
0.9377
2.6984
-0.3897
-2.9135
-2.0448
-3.6077
-3.0419
-4.4302
-3.8645
-4.5586
2.9188
2.5372
3.6528
1.647
-2.1888
1.5344
3.7431
2.7384
-0.8267
-1.9834
-3.5171
-2.5122
-4.9707
-3.9644
-5.199
-1.3669
0.6625
0.0113
-1.1291
-0.8588
-2.1751
1.5867
1.2527
-0.5578
-2.2746
-3.3285
2.8223
2.1821
-3.5275
3.7399
-4.5814
3.4208
-4.6808
0.462
-0.7267
0.8508
1.1996
1.9768
2.3257
2.7142
0.9149
-3.2673
3.079
1.9462
-3.6165
-5.4793
4.7037
4.1359
-5.6562
-1.2658
0.286
0.9205
2.2796
2.9005
3.5911
2.3794
1.6157
-0.8741
-0.774
0.0879
-0.181
0.5704
-0.6582
1.4754
-0.5974
-0.011
0.7683
-1.7016
-0.844
-0.2793
-0.2574
-1.5132
-0.6738
0.2316
0.2648
1.3775
-0.9454
1.3463
-0.9765
0.1694
2.5161
0.3066
1.7279
-2.6701
-1.1698
-0.1266
-0.1346
-2.3297
-0.8661
1.2293
2.3016
-1.8523
2.2384
-1.8926
0.1451
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01005B8500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.9278
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.629
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18191871347638254451
10165383 225 17910433693870796129
10688039 33 17256535119281166023
10937287 8 18339930414918239277
11640471 11 18190732218677667144
11763715 3 16687616415971286234
11833330 49 17187851359445415014
12107183 9 18337376241507948200
12156800 1 14819883684241501123
12173636 292 18196654214259094191
12403259 327 17096925759638810395
12788726 201 17760922239933030746
13009979 54 17396945400301469722
13134695 92 17762898767050882063
138480 1 17907019478301537189
13965767 371 18334283254235931328
14363568 33 18193290589088346932
14713325 29 17692831680085563708
14955137 171 18264781960714151186
151778 21 18339095799809391121
15420108 30 18264745767114133056
1601671 61 18265051328219966594
16988056 13 17832982754844450693
18785283 64 18266190435145924387
19311894 1 18267309922651380628
20567600 299 17979910519486663133
20739085 24 18122620561719142858
21133410 32 14331705946180090404
21860390 5 18047183060394703101
23558518 356 18119523482524928818
23559900 14 18120384155616502169
3380486 145 17473790984619948695
350125 39 18412552028324985151
3610482 184 16957068185808976788
474 4 18198331871845872217
50150288 127 13780395474405555237
57527358 35 15622512677146086394
59025328 239 17045936904391302687
7808743 9 18051702332110576856
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
493.68
7.05
6.53
1.57
7.65
5.8
0.46
-10.17
1.23
-2.94
-2.01
-0.47
-0.55
-1.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1098.653
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
259.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
22
27
8
20
25
26
23
16
11
15
17
12
7
5
24
21
2
19
14
6
4
9
10
18
13
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 -0.57
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.55
20 0.3
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
5 0.36
6 0.09
7 0.12
8 0.18
9 0.63
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
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 19 21 22 23 24 25 rings
6 2 3 5 7 8 9 rings
6 6 10 11 14 16 18 rings
6 7 8 12 13 15 17 rings
25
0
0
0
0
0
0
0
1
2