2839346
1
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10
11
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13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
16
7
7
7
7
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
4
5
6
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6
6
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9
10
10
11
11
11
12
12
12
13
14
15
16
19
19
21
21
22
15
22
13
33
34
17
18
20
7
8
10
23
9
15
24
11
25
26
13
17
18
14
16
12
27
28
16
29
30
14
20
19
31
21
32
22
35
36
1
1
1
1
1
3
3
3
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
6
7
8
10
23
3
1
7
6
9
15
24
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
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36
-3.2999
1.0532
0.3181
-2.4501
3.6814
0.4923
-0.7784
0.1446
-0.3717
1.4995
1.4041
2.116
0.8475
1.6679
-1.7636
2.2051
0.016
-1.5388
-1.5703
2.781
-2.7197
-3.7343
1.0026
-1.3096
-0.5311
-0.3726
1.1514
2.0736
1.5928
3.126
2.9095
-0.6688
1.8381
0.4647
-2.7987
-4.71
-1.1088
2.8591
2.6748
2.7721
0.8795
-0.8554
0.0044
-2.3026
1.4915
-0.7681
-3.1524
-3.1986
1.6077
0.5511
-0.6359
-1.8579
2.1566
2.2105
-0.8913
0.7327
-1.4965
-1.6724
-0.4151
0.031
-2.7767
-2.2948
-4.1692
-2.7337
-3.8871
-3.5987
-1.818
-0.6638
3.029
3.6361
-1.787
-2.1044
0.4498
-0.9299
2.8247
-0.4628
-2.2289
1.1404
0.8779
1.5547
0.5571
0.0051
1.6533
0.3054
-0.3813
-0.6263
-0.1107
-0.3646
1.8316
-0.0154
-1.4374
-1.5122
-2.0227
-1.1077
2.0118
1.8451
0.834
2.5215
1.9744
2.4153
-0.3691
0.4505
-1.191
-1.9891
-1.5455
-0.6574
-3.0622
-1.2794
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002B533200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
40.9206
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.614
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 17678754542389225223
10756046 5 18262805034121617719
10764073 3 16242008215639037705
107951 10 16246401898452605412
10863032 1 17897464812529624253
11578080 2 17758074204470190420
12035758 1 17472428019702946058
13149001 5 17763193835503840102
14617773 55 18267882596230677626
14787075 74 17914897771584174640
14817 1 16320148445266643682
16945 1 18263370333364055732
18981168 100 11892179648809796365
20600515 1 18195246848382570680
21285901 2 16320900807441684014
21731516 1 18272921735425521839
22112679 90 18131073692875693531
22149856 69 12397401987385638399
229495 10 17971497129488318497
2334 1 18189640283767528320
23419403 2 16533897796378490482
23557571 272 18058156233695571610
23559900 14 17555713431991043090
238 59 17828743360288510135
3060560 45 17611159930446426631
3323516 105 17906459071159107431
34934 24 17683810908613042498
5845 1 10502562457570849917
6992083 37 17401209967375959810
81228 2 17471266488769157451
90525 40 16822770038091485250
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
436.68
4.55
3.95
2.12
2.06
0.09
-0.33
-1.68
3.09
-1.04
-1.55
-0.61
0.49
-1.27
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
933.295
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
241.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
12
10
8
11
3
4
9
2
7
5
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
26
1 -0.08
10 -0.14
12 0.14
13 -0.04
14 0.06
15 -0.14
16 -0.29
17 0.36
18 0.36
19 -0.15
2 -0.9
20 0.49
21 -0.15
22 -0.11
3 -0.56
31 0.15
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
4 -0.56
5 -0.56
6 0.14
7 0.18
9 0.54
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
2012.02.08
8
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 15 19 21 22 rings
6 6 7 9 10 13 14 rings
6 6 8 10 11 12 16 rings
22
2
0
2
0
0
0
0
1
2