59920637
1
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53
54
55
16
16
8
8
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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6
6
6
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
6
1
1
1
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30
10
12
18
23
25
55
25
7
9
10
18
19
26
8
31
32
11
33
34
12
15
14
13
35
36
17
25
37
38
16
39
21
40
20
24
22
41
20
23
27
42
22
43
44
28
45
46
47
48
49
50
29
51
30
52
30
53
54
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
10
1
5
14
16
39
3
1
16
14
24
20
18
42
3
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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25
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27
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42
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46
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51
52
53
54
55
0.0161
-4.3643
7.1612
7.3011
2.3656
-3.968
3.4274
3.923
2.6785
0.9873
5.0851
1.5449
5.5699
0.3333
3.9446
-1.1131
1.6544
-3.3051
-5.3373
-1.8475
4.0654
2.9291
-5.7538
-1.6992
6.7564
-3.3051
-6.2677
-7.1146
-7.6261
-8.0414
3.0663
4.2572
4.2439
3.094
4.7731
5.9145
5.8668
4.7616
0.9012
4.8505
0.7769
-1.3871
5.0525
3.0439
-1.4847
-2.7832
-1.2578
-3.653
-2.2185
-3.5429
-5.9683
-7.4459
-8.3669
-9.1031
7.9341
2.1324
1.052
-4.2128
-3.3704
0.9914
-1.1856
0.1046
-0.7668
2.2468
0.7762
-1.6828
3.0015
-2.5528
-0.2995
2.7879
-0.4926
4.2639
-0.176
-1.0447
-0.072
4.0599
4.7919
0.1567
-1.1634
-3.4041
-2.3573
-1.9707
0.4815
-1.6509
-0.4443
-0.5465
0.6595
-0.1345
-1.3792
-2.3228
-1.0674
-1.9181
-3.2174
-1.1306
2.2521
4.8345
0.2162
4.4849
5.7778
-0.5701
-1.2956
-2.1573
-2.5423
-2.2556
-3.2217
-2.9169
1.4183
-2.3524
-0.2175
-4.7599
-0.0766
-0.5959
1.4362
-0.6703
-0.6666
0.4654
-1.1014
0.0508
-0.1105
-0.7201
-0.3538
0.2666
0.8028
-1.1859
0.0923
-1.2272
0.8332
-0.0548
0.4647
-0.1763
0.6625
1.0301
-0.0951
-2.4445
0.4254
0.999
0.9576
-0.1852
0.8699
0.3076
-1.9072
-1.5552
0.8877
0.4278
-1.1886
-0.7248
1.6451
1.1272
-1.5982
-0.1708
1.1193
0.7639
0.8242
1.472
-3.34
-2.389
-2.5767
2.0207
1.0435
0.3706
1.3968
-0.6215
1.2445
0.25
1.1802
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039250FD00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
95.0042
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.863
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10100884 174 18042966464112097522
10411042 1 18340207372206097772
11297750 10 18261947462751046468
11456790 92 18341907247310838417
117089 54 18052264995013729438
12107183 9 18201719561154227495
12616971 3 17917991711483999173
13533116 47 18335986462350590361
13540713 5 17630310063952698734
13673619 4 17967816011739549606
13782708 43 18186801383362848103
13785724 45 18200887171165466750
13878862 14 18130493241379460253
14114211 68 18044110149393395428
14347424 109 18341613741355257865
14955137 171 18411978027699883262
15264996 151 18270687575401828769
15475509 35 17676755531375685576
15927050 60 18052539065487089318
16990366 60 18334852780448798322
16992752 21 18267877086769033494
19301679 30 18126004854784728102
20505436 4 17700135693001058988
21033648 29 17770495649486030001
21130935 74 18337397166562227355
21344244 78 17704073971720730576
21639891 77 18192986024705777876
21781055 127 16056062197641243502
21814621 53 18187932824336198041
21987483 16 18124316271349716123
23559900 14 18041284365427250949
32027 91 18409165528142264043
376196 1 16624332916144080184
4073 2 18047194334683913761
5104073 3 18269007526134171425
6058803 2 17557404781004692286
6697151 62 18194656251291927532
9896288 288 17695343677908856658
9962374 69 18342729745473295807
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
603.38
21.1
5.58
1.28
16.34
2.71
0.43
-20.96
-6.32
-16.4
-2.72
0
-0.51
0.68
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1272.376
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
342
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
2
26
35
6
32
28
7
30
34
13
12
25
19
9
24
37
10
29
31
14
22
3
15
16
20
33
8
27
18
5
36
17
21
4
23
1
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.2
10 0.2
12 0.1
13 0.06
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.33
19 0.33
2 -0.08
20 -0.11
21 -0.15
22 -0.15
23 0.04
24 0.14
25 0.66
26 0.51
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 -0.18
7 0.37
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 25 anion
5 1 5 9 10 12 rings
5 2 6 18 19 23 rings
6 19 23 27 28 29 30 rings
6 9 12 15 17 21 22 rings
30
0
0
0
2
0
2
0
1
1