69233354
1
2
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5
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8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
8
8
8
8
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
1
1
1
1
2
3
3
4
5
5
5
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7
8
8
8
9
9
10
10
10
12
13
13
13
14
14
15
15
17
18
18
18
5
9
11
16
36
16
6
16
19
13
20
21
10
11
22
23
11
12
14
12
15
18
24
25
26
27
28
29
17
30
17
31
32
33
34
35
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
5
1
6
16
19
3
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
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36
-1.9751
3.9347
-2.7986
-2.2559
-2.3813
-3.7156
2.8044
1.6112
-0.7819
4.1754
2.8416
0.3982
-4.8562
1.644
-0.7491
-2.4521
0.4639
4.0923
-1.6459
-3.5959
-4.0038
2.4052
2.1345
4.5892
4.873
0.3427
-5.7693
-4.6255
-5.0678
2.5759
-1.6655
0.4891
3.7158
3.4271
5.0831
-2.8636
-0.5611
-0.9255
2.6906
1.998
0.3782
-0.0657
1.18
-1.1221
-1.204
1.8367
-0.3549
-0.468
-0.1247
-2.5125
-2.5943
1.7515
-3.2485
3.3462
0.44
-1.0667
0.6072
1.4341
1.57
1.5963
1.4336
0.6111
-0.4808
-0.8108
0.8619
-3.0458
-3.1724
-4.331
3.6167
3.7835
3.7951
3.5844
0.5401
-0.2997
-0.7258
1.3717
-0.4427
-1.0444
0.0148
0.0054
0.3281
-0.1476
-0.106
0.2214
-0.0341
-0.1039
0.2187
0.1903
0.0031
0.0108
-1.257
-1.4768
-1.8604
1.0035
-0.7602
-1.1341
0.5961
0.3234
-0.5219
0.7868
0.3891
-0.2721
0.3004
-0.082
1.0025
-0.7406
-0.1102
-0.3269
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04206ACA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
40.5425
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.66
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18337391668138528636
10608611 8 18191024491565968407
11370993 70 18409160047874880996
12173636 292 18337673143395054806
12403260 363 18339068320423839482
13583140 156 17458060482477986176
14123250 116 18059588974286755849
14250199 8 18196086651669091319
14466204 15 18264479582500480098
14508225 48 16974763820203360398
14787075 74 18339917242654254839
14790565 3 18341901783849069961
1741750 31 18339081622285416010
17834072 32 18193276514786823644
18186145 218 18127415553138803662
19930381 70 18409164390044833533
20510252 161 18195251237380113778
20645477 56 18263929998100057758
20671657 1 18336547110402533694
21524375 3 18334014964972291242
22749437 52 18409447011888419636
22959321 54 18410009957171892001
23227448 37 18122907804731281108
23557571 272 17980773941109262774
23559900 14 18193548978758675507
238 59 17757233073500010668
3071541 12 18267308629818484962
474 4 18338235955635053345
58051976 378 18341607088509334991
5939293 188 17976814290394663098
6333272 397 18409445894943370794
633830 44 18272092669118735159
7808743 9 18048596212342176504
7832392 63 17691968163735611267
84936 182 18271239426715774496
9981440 41 18336538412866562434
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
346.95
8.27
3.82
0.81
0.77
0.01
-0.04
-6.63
1.08
2.03
-0.11
-0.49
-0.22
0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
704.736
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
202.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
45
33
24
25
75
72
78
34
40
65
37
67
22
69
16
58
26
39
73
17
29
62
38
4
7
35
53
76
28
82
11
43
30
52
61
19
56
13
70
51
71
57
10
2
63
27
74
49
20
6
3
41
59
42
77
36
80
18
5
60
14
66
15
32
21
79
46
54
44
23
81
12
47
55
48
31
64
68
8
9
50
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.36
11 0.42
12 -0.15
14 -0.15
15 -0.15
16 0.66
17 -0.15
2 -0.57
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
36 0.5
4 -0.57
5 0.34
7 0.06
8 0.09
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
6 8 9 12 14 15 17 rings
18
1
0
1
0
0
0
0
1
2