42992348
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43
16
8
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1
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21
21
22
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24
24
15
17
7
9
8
24
16
17
25
11
12
14
8
13
11
10
26
27
19
28
29
30
13
31
32
18
33
16
20
21
18
25
34
35
36
22
37
23
38
23
39
40
41
42
43
1
1
1
1
1
1
1
2
3
2
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
14
6
33
18
17
25
1
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
12
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43
-3.4897
5.1661
3.8424
-3.4252
0.0005
1.0178
3.8053
3.1407
5.7602
7.12
1.747
1.6823
3.076
-0.4513
-4.9995
-4.7624
-2.6732
-1.2603
7.8083
-6.3001
-5.8678
-7.3764
-7.1653
4.1395
-0.5349
5.1255
5.8729
7.0033
7.7525
1.2363
1.1275
3.5799
-0.8892
7.968
7.2109
8.7836
-6.4725
-5.7144
-8.3913
-8.0147
4.7529
3.2165
4.7001
1.6328
-0.7164
-1.2522
-0.8869
2.4385
-0.8558
-0.7629
-1.0329
0.5119
0.6511
-1.0793
-0.5858
-0.5393
-0.9034
0.8127
-0.533
0.1679
0.1879
1.948
1.3233
-1.396
0.4478
-0.8945
-0.1133
1.4297
1.3636
0.4981
0.6027
-0.2021
-1.2915
-0.4116
-0.3363
-1.8773
2.0004
2.8143
2.0207
2.3702
-2.4464
0.8227
-1.5605
-0.441
0.3285
0.6331
0.2811
-0.4695
1.9143
-0.2657
0.3769
-0.3719
-0.4289
0.7673
-0.8855
-0.2182
0.7958
-1.5683
-1.5968
-0.3426
0.1374
-0.1591
-0.0543
-0.0817
-0.6043
0.2768
-0.321
0.1115
-0.1836
2.7199
0.1706
-0.6085
-1.9757
0.8709
-0.4911
1.7326
-2.4871
-2.5379
-0.5472
-1.686
-0.3025
-0.113
0.5071
-0.5517
0.2152
-0.3087
3.5636
3.1084
2.1488
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
029002DC00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
81.0652
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.673
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
10165383 225 17313103043400579108
10968037 39 18408882941406930959
11315181 36 18260261955002260817
12236239 1 18130786788896757847
12516196 113 18187081767449234405
12730499 353 16877662379104445134
13073987 5 16200159845133823303
13533116 47 17489593415216689874
13899415 154 17458061560420104584
14251764 18 18201720647991728751
14341114 176 16081374046693289395
15183329 4 18341615941138136053
17844677 252 16008745844864753355
18681886 176 18114186298459073979
19377110 9 17775006820723342361
20511986 3 17703518752244282799
21033648 29 16443924889438782259
21150785 3 18113615672813597220
21267235 1 18335697218822695383
21792961 116 16805591600049597078
221357 26 15357695306186155402
22224240 67 16845574180720456160
23536379 177 16559031627863337343
23559900 14 18334017169065655993
249057 3 14273459163231904964
300161 21 17847059995387654623
3004659 81 18412823586432783733
335352 9 18335143103748975013
3411729 13 18263652753355716352
34797466 226 17676196966969229028
4073 2 18411974750286960687
4325135 7 18409445877821550212
4340502 62 16415478247116175994
5104073 3 16127826290999909908
5758199 1 17917990560358968550
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
496.64
21
1.73
1.38
1.96
0.77
-0.8
4.36
1.51
-0.01
-0.03
-2.73
-0.29
-1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1055.913
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
277.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
34
74
77
52
46
26
66
38
78
49
61
71
56
79
42
33
21
31
60
12
37
50
17
43
15
28
40
54
59
63
41
22
64
67
11
4
75
57
53
10
58
20
27
45
47
48
44
68
7
65
76
36
69
62
39
29
23
30
70
13
72
51
5
73
2
18
19
55
25
24
6
3
16
9
14
32
8
35
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.04
16 0.23
17 0.33
18 0.11
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.03
7 0.08
8 0.08
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 15 16 17 rings
6 15 16 20 21 22 23 rings
6 6 7 8 11 12 13 rings
25
0
0
0
1
1
0
0
1
1