68780651
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1
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14
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53
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12
13
42
15
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5
10
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4.2124
-6.307
-8.1512
7.3713
6.6544
-2.7365
0.92
3.7439
2.3161
2.7942
0.02
-0.8957
-0.811
-1.8722
-1.9545
-3.7781
-4.9403
2.0599
3.4355
-5.0916
-5.8663
4.2794
2.8009
4.5816
3.9056
-6.1689
3.5297
5.2156
-6.9435
-7.0949
5.4437
4.7256
6.2446
5.8849
-5.2414
-5.7903
-4.6504
-6.8086
-9.0519
7.6663
6.3492
0.6044
-1.3119
-0.1613
-0.3242
-1.4062
-2.475
-1.3957
-1.4722
-2.5997
-4.1844
-3.3786
0.7034
-4.374
-5.7583
5.3713
3.9502
2.0043
2.3415
2.8107
4.2481
5.9439
5.7448
-7.6226
5.684
4.46
-4.5277
-4.7144
-6.3113
-6.3665
-7.6769
-7.1742
-4.1081
-5.0326
-3.9352
-9.5554
-8.5573
-9.8291
8.5959
7.8536
6.8946
7.0522
6.4595
5.3325
2.5729
1.3944
0.8005
1.2071
-0.6528
-2.5143
-2.4042
0.8833
-0.7654
-1.8399
-2.3096
-1.0935
-3.5886
-3.7017
-1.2942
-2.662
-1.7381
-1.6345
-0.0366
-0.5839
-2.0367
-0.1518
1.9604
0.4313
-1.0956
0.2716
3.0826
1.6352
-1.1811
-0.0271
0.6209
-1.2395
0.4565
-0.4748
2.3415
3.7548
4.7706
4.1267
0.423
2.1387
0.1538
-2.2133
-3.5964
-4.4718
-0.184
-0.9158
-4.5936
-3.8615
-1.321
-0.409
-3.6833
-2.5282
-3.0366
-0.3568
-2.9333
-0.2473
-0.1149
1.5559
2.3587
3.8334
3.5864
2.1309
1.3137
-1.4764
1.3396
-1.9647
2.0942
2.2903
3.784
4.0666
3.4609
5.1486
4.7862
5.7795
4.5313
-0.5231
0.4096
1.193
2.6465
1.6339
2.912
-0.0988
1.216
-0.0484
4.1698
-1.6559
0.337
-1.5569
-3.4922
0.4073
0.2779
1.9732
1.134
-0.9692
1.4112
1.2578
1.5331
0.4339
0.1687
-0.6089
-0.3591
0.143
0.9658
-1.1276
0.6404
-0.1352
2.2939
3.0926
-1.1057
-0.8969
3.0249
3.78
0.8714
0.1027
-0.2885
-2.2223
-1.4142
-2.382
-1.6113
-1.8256
-1.8526
-0.7458
1.3767
-0.5172
-4.6281
2.3352
2.5103
1.5034
1.0401
2.214
0.6456
-0.5417
-0.8172
0.188
-0.5939
-1.6236
-0.4835
-1.9122
1.2453
2.75
3.804
2.9303
1.3819
3.3674
2.3668
3.1267
4.6826
1.6637
0.4862
-2.9901
-2.406
-0.6487
-2.791
0.2545
-0.7742
-0.8933
-0.901
-2.0409
-2.6466
1.1507
2.3539
1.4246
-0.7948
0.4368
-0.437
-5.4266
-4.3877
-4.9798
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0419826B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
159.1237
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.089
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1200032 147 17022910064457661962
12664476 115 18342457045784144217
13782708 43 11242510199509198979
15082195 135 17131558318661706914
15183329 4 17346324778196302047
15328684 2 17240473698473159633
16990350 14 17972025956232476211
19053607 189 17969213444069360997
19304671 126 17846775222108104939
21033648 29 18339073912297543114
3178227 256 13262944279399992420
3918712 181 18040988528070009653
44249763 50 18199730579570363755
48014 12 17967820414645725701
58902169 19 15841008701290597155
5911458 16 17168437033357061799
6677587 24 16986561343687757480
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
789.51
26.24
4.72
3.88
20.61
3.36
-1
16.57
8.87
9.06
0.14
-12.05
2.81
5.24
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1676.395
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
439.9
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
23
10
74
35
45
49
72
42
40
88
64
87
39
30
86
61
55
69
46
79
82
19
66
60
31
28
62
53
41
58
24
48
44
78
84
89
54
32
77
16
21
38
80
57
68
27
34
29
52
76
12
65
26
17
8
75
73
22
33
81
83
13
3
15
11
14
50
6
56
47
18
70
51
85
43
25
2
4
9
7
5
63
36
67
71
20
37
59
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
41
1 -0.56
10 -0.62
11 0.37
14 0.27
15 0.27
16 0.41
17 -0.14
18 0.72
19 0.41
2 -0.36
20 -0.15
21 -0.15
23 0.37
24 0.37
25 0.31
26 0.08
27 0.28
28 0.28
29 -0.15
3 -0.36
30 0.08
31 -0.15
32 -0.15
33 0.08
34 0.08
35 0.28
39 0.28
4 -0.36
40 0.28
41 0.28
5 -0.36
53 0.4
54 0.15
55 0.15
6 -0.81
64 0.15
65 0.15
66 0.15
7 -0.87
8 -0.84
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
13.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
3 36 37 38 hydrophobe
4 7 9 10 18 cation
6 1 8 23 24 27 28 rings
6 17 20 21 26 29 30 rings
6 22 25 31 32 33 34 rings
6 6 11 12 13 14 15 rings
6 9 10 18 19 22 25 rings
41
0
0
0
0
0
0
0
1
4