5280644
1
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51
52
8
8
6
6
6
6
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
1
1
1
1
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1
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20
52
20
4
5
21
22
6
23
24
7
25
26
9
27
28
12
29
30
10
11
31
32
15
33
34
13
35
36
14
37
38
20
39
40
16
41
42
17
43
44
18
45
19
46
47
48
49
19
50
51
1
1
2
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
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
15
9
45
18
19
50
1
1
16
13
46
19
51
18
2
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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27
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36
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42
43
44
45
46
47
48
49
50
51
52
2.4717
0.4379
-2.9711
-3.5402
-1.4427
-3.2073
-0.9332
2.3392
-3.7622
2.3138
3.7294
0.5941
0.9338
3.7734
-3.401
-0.1174
5.1859
-2.2616
-1.2567
1.1144
-3.3791
-3.3434
-3.1764
-4.6309
-1.0425
-1.0453
-3.6248
-2.121
-1.3316
-1.3207
1.6451
1.9853
-4.8573
-3.4486
2.6392
3.0369
4.438
4.0665
0.9782
0.9918
0.6442
1.007
3.1095
3.407
-4.1024
0.0761
5.573
5.1956
5.865
-2.0761
-1.4127
2.8384
4.09
4.9543
1.6104
0.484
1.6895
-0.9403
2.8804
-1.6595
-1.2795
-1.6852
-1.9243
2.9391
-1.3545
-1.8204
-2.6822
-2.356
-2.019
-3.0053
-2.0325
4.1112
1.5446
2.5595
0.6139
0.5952
1.756
0.7669
-1.6407
-1.0851
2.8188
3.8123
-2.4077
-0.6803
-1.2082
-0.5561
-2.6714
-0.9561
-1.2047
-2.9218
2.0205
3.0191
-0.3418
-1.3413
-2.5722
-0.8369
-3.4721
-3.3913
-3.0049
-1.944
-1.2585
-4.0471
-0.9895
4.8344
-0.6627
-1.2042
1.101
1.97
1.032
1.5149
0.2134
-0.1658
0.1296
-1.698
0.4209
0.1616
-2.277
1.9459
-0.2688
-1.8918
2.4745
-0.8987
-1.262
-0.6348
0.0863
1.5083
2.9968
2.0128
2.0512
0.596
2.2504
1.5408
-0.8071
0.6438
0.2347
0.1808
0.1531
-0.6281
-2.0522
-2.0835
-0.008
0.1131
-0.2967
1.1796
-1.9701
-3.3711
2.3879
2.262
-0.0133
-2.1643
2.198
3.5663
2.0758
-1.1454
-1.0123
-1.186
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0050938400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
5.5761
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.515
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12104220 1 18187632576147926098
13615921 28 17822307750915754226
13941206 138 17326897777479498932
14251740 79 16977897380765442157
15322534 239 17547589518377229388
16120349 306 17912086358410487328
17859628 97 17191238938134205119
19734167 9 17702669830636470762
19930381 70 12872828073680269046
21315764 21 17545835724094488685
21795232 40 12011415440097371523
23428019 142 16606596788428296068
3524813 1 17486788376217976467
445580 44 18267285574011988738
474144 1 17836633489603365386
5282940 2 18052545657586278279
57307002 19 18051683344255204065
90316 7 18338799992257794659
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
399.85
7.83
6.54
2.38
7.47
10.42
0.41
-6.06
7.33
-1.2
-3.6
1.84
-1.09
-1.58
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
741.621
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
250.1
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
59
53
42
10
73
70
5
24
56
3
57
38
54
21
28
75
20
23
74
72
71
40
18
39
16
45
25
31
35
41
30
76
68
37
8
12
14
2
60
58
50
36
33
63
15
19
13
67
32
29
26
9
47
66
61
62
64
55
22
52
51
6
34
77
48
4
44
43
65
7
17
11
49
27
69
46
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.65
12 0.06
13 0.14
15 -0.29
16 -0.29
18 -0.15
19 -0.15
2 -0.57
20 0.66
45 0.15
46 0.15
50 0.15
51 0.15
52 0.5
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 10 13 16 hydrophobe
3 8 11 14 hydrophobe
20
0
0
0
2
2
0
0
1
1