63137566
1
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41
16
8
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6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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14
16
16
17
18
18
19
19
20
20
21
15
16
12
37
12
8
10
13
15
17
7
8
11
12
9
22
23
24
25
10
26
27
28
29
14
30
31
15
32
33
34
35
36
17
18
19
20
38
21
39
21
40
41
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
6
7
8
11
12
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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17
18
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41
-2.0263
4.3873
2.9196
1.1846
-1.7867
2.8105
3.9535
1.6515
3.4508
2.2698
2.3267
3.3503
0.0432
1.2386
-1.2286
-3.2418
-2.9425
-4.3781
-3.8132
-5.2231
-4.9462
4.732
4.4444
1.9946
0.8294
4.2664
3.1567
2.6101
1.9114
1.9391
3.1548
-0.1216
0.2227
1.5227
1.0121
0.3001
4.753
-4.6005
-3.6063
-6.108
-5.6148
-1.682
2.1379
2.129
-1.473
-0.2648
0.3875
-0.6407
-0.1621
-2.0298
-2.4623
0.7666
1.6344
-1.9309
1.816
-1.2255
-0.4987
0.1623
-0.1785
1.1795
0.8319
1.5034
-0.3327
-0.7061
-0.2654
0.5591
-2.7548
-2.0414
-2.6229
-3.4277
-0.1064
1.1527
-3.0069
-1.8068
2.7047
2.1561
1.423
2.9507
-0.6985
1.7106
1.0954
2.2866
0.8514
0.2522
-1.4918
-0.1883
-1.2902
0.1928
0.251
-0.6667
0.6371
-0.2323
1.601
-0.4605
-0.9805
1.5378
-0.5911
0.5421
-0.6529
1.3023
-1.1009
0.8366
-0.3491
0.9603
-0.7299
-1.7078
-0.7149
0.5331
1.6935
-1.2639
0.1456
2.1384
2.2086
-0.829
-2.0567
0.9678
2.5553
1.1371
-0.1575
2.229
-2.0257
1.41
-0.6956
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03C3671E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
40.5005
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.798
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18194119840147188827
10382601 240 18041827502860052898
10498660 4 17988363766575188609
10759866 29 18335991930092196200
11595378 159 16081084844943715293
12403259 415 18115029598345138445
12422481 6 18117528848494715304
12633257 1 17821996627737484194
12788726 201 17346048787433854593
13134695 92 17986940878470170178
13464513 79 11746940863061495794
14251764 38 18196091041316214809
14341114 176 18187089412074114518
14790565 3 17974014148123301196
151778 21 18337114556817215028
15238133 3 18130230367398939832
15342168 16 18342745117725003287
18186145 218 17418093269062538867
192875 21 17632293419847140435
19784866 9 18410854378445327954
20715895 44 18051692145038741121
21033648 29 18115293485162129893
21033650 10 15051465885600937403
21065198 57 18260269607869565443
21065199 12 18113623386975995387
21475661 188 18117833292687525365
21503847 285 18260830371589226250
23559900 14 17604723153238945319
474 4 18271524208949366359
49207404 50 18114190747776433563
5104073 3 18260836977586648819
5252454 2 18270680986230210725
57724786 102 18411709759331006317
5895379 119 15841561734185033714
7226269 152 17987799760830283928
7808743 9 18120942960336074548
7970288 3 8285662891367340304
8509985 295 18271237231744795618
9971528 1 17560233597053897646
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
414.32
10.32
2.52
1.38
7.28
0.11
0.15
-4.23
1.19
-2.39
-0.12
0.26
-0.36
0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
872.056
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
235.6
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
84
57
24
82
47
60
74
86
32
29
31
46
75
63
38
55
53
49
44
25
77
73
51
48
81
68
21
41
80
2
42
7
79
67
6
54
34
22
69
66
64
62
35
28
23
85
17
43
50
20
70
65
76
5
39
19
37
27
40
56
12
61
71
83
45
16
15
52
10
13
58
72
30
36
26
78
9
14
4
8
59
33
87
11
18
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
22
1 -0.08
10 0.27
12 0.66
13 0.45
15 0.2
16 0.04
17 0.23
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
37 0.5
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
5 -0.57
6 0.06
8 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 12 anion
5 1 5 15 16 17 rings
6 16 17 18 19 20 21 rings
6 4 6 7 8 9 10 rings
21
1
0
1
0
0
0
0
1
1