445639
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
29
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31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
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
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
6
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7
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12
12
13
13
13
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14
14
15
15
15
16
16
17
18
18
18
19
19
19
20
54
20
4
5
21
22
8
23
24
11
25
26
7
9
27
28
10
29
30
12
31
32
13
33
34
14
35
36
15
37
38
16
39
40
17
41
42
18
43
44
19
45
46
17
47
48
20
49
50
51
52
53
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
1
1
1
2
1
1
1
1
1
1
1
1
16
12
47
17
13
48
1
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
7.2438
6.1472
-3.1503
-4.4422
-2.0942
-0.0012
1.2016
-5.5251
-1.2513
2.4597
-0.8105
-5.1402
-2.4879
3.6695
0.2198
-4.8401
-3.7267
4.9376
1.4531
6.1374
-2.712
-3.3866
-4.8429
-4.2198
-1.8271
-2.5439
0.2219
-0.1945
1.3799
0.9826
-6.4239
-5.8056
-1.0555
-1.4527
2.6694
2.2904
-1.0849
-0.3395
-5.9916
-4.3225
-2.6205
-2.3101
3.4503
3.8442
0.5302
-0.25
-5.6389
-3.7034
4.7734
5.173
1.9701
2.152
1.1825
8.0434
0.3284
-0.1564
-1.5706
-1.3743
-2.3907
1.9226
1.36
-0.6197
1.9525
1.359
-2.6942
0.788
2.4841
0.8265
-3.5599
1.7249
2.4473
0.7868
-3.8707
0.2564
-0.6036
-2.0763
-2.3555
-0.8479
-1.8633
-3.3435
2.9375
1.3077
1.9612
0.3378
-0.5581
-1.2134
2.5759
0.9403
2.3772
0.7391
-3.1921
-1.744
1.2045
0.7258
1.9282
3.526
-0.1828
1.4521
-3.0521
-4.5038
1.841
3.0866
0.1451
1.8
-2.9499
-4.4899
-4.4129
0.0024
-0.6585
1.2753
-0.3069
0.4892
0.4411
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0.3282
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0.4529
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0.2315
0.3898
0.3718
0.5696
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0.1255
-0.5699
-1.2513
0.7724
1.4249
1.3656
0.7481
-0.7821
-1.3192
1.228
0.6603
0.3354
-1.1708
1.3349
0.8253
-0.8922
-1.4316
-1.2768
-0.62
-1.3158
-1.4845
-1.2104
-0.5721
0.6026
1.1159
1.3107
0.6907
1.1029
1.451
-1.4942
-0.9668
-0.7317
0.1278
-1.3546
-0.1931
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006CCC700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
0.3555
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.354
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10939801 23 18264205993131333872
11200772 71 17972900312905648404
11513181 2 18058729096576158679
13402501 40 18413673521420763246
14251740 79 18343305889887535969
14251757 5 17976274743443601644
14466204 15 18411700993186262400
14647877 51 18196376909706723006
15183329 4 18333730230246674216
16719943 64 18408885169925804018
20609170 92 18043242454214117013
20721686 56 18336271163460215915
21236236 1 18411983571969847456
23559900 14 18269267036126962521
338550 245 18335145284748167198
373842 8 18336821971177341442
5085150 59 18341322336820639650
559249 180 18334574637971030873
59755656 215 18412829071179880454
6138700 20 18339078294055156679
6437827 68 18410856555761703106
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
399.85
15.31
4.41
0.86
20.96
4.45
-0.04
-4.69
0.16
-2.29
-0.04
0.25
-0.03
-0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
732.772
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
252.5
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
17
68
39
4
35
2
30
83
41
74
29
71
63
49
76
89
33
44
52
78
7
69
45
40
77
70
79
37
6
51
28
9
86
88
43
19
5
60
87
18
53
3
20
36
10
58
81
22
62
31
26
38
64
16
72
57
8
75
61
65
32
27
14
55
34
84
82
47
21
67
12
73
50
11
66
15
56
25
24
85
54
48
23
59
80
46
13
42
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion
20
0
0
0
1
1
0
0
1
1