5280450
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
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1
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20
18
52
18
4
5
21
22
6
23
24
7
25
26
8
27
28
9
29
30
12
31
32
18
33
34
11
13
35
36
14
37
38
15
39
17
40
41
20
42
43
16
44
19
45
46
19
47
48
49
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
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
12
8
39
15
16
44
1
1
17
13
47
19
16
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
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36
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44
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46
47
48
49
50
51
52
-7.164
-5.991
-1.1817
-0.0074
-2.478
1.2956
-3.6146
2.4561
-4.9162
2.3121
0.8799
3.7369
3.2196
-0.0554
4.6379
4.477
4.6669
-6.0486
5.2355
-1.4605
-1.3513
-0.9111
-0.2702
0.1559
-2.3129
-2.7626
1.121
1.5652
-3.3171
-3.7859
2.5978
2.1912
-5.2271
-4.7526
2.3131
2.7105
0.8965
0.4744
3.9334
2.7839
3.2033
0.3678
-0.115
5.5505
3.4242
4.9058
5.3114
6.3044
-1.442
-2.088
-1.9252
-7.9139
0.1939
-0.7625
1.3128
2.1518
1.5406
1.9047
0.6702
2.7876
0.8502
-2.2797
-2.6178
2.5259
-2.0881
-2.8878
1.6049
0.7218
-1.777
0.0065
-0.5651
-3.2928
1.5445
0.2512
3.2146
1.932
1.3061
2.5979
2.0841
0.8475
-0.3852
0.9135
2.6741
3.8424
1.9001
0.5749
-1.3719
-3.0879
-3.5029
-1.7937
3.124
-1.3335
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-3.683
-1.9896
1.5207
0.55
1.2447
-2.6426
-0.5057
-4.219
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-0.354
0.8917
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0.1723
0.4399
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0.6735
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0.1306
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0.9267
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0.7144
0.6541
0.1406
0.5576
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0.1043
1.2345
1.4983
0.3817
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0.959
-0.2691
0.6282
1.7216
-0.908
-0.92
0.7789
0.7305
-1.7472
1.5914
1.5198
-1.6752
-1.6762
-1.0743
0.9409
1.5786
0.5117
0.3669
-0.0492
-1.5136
-0.0213
0.5759
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005092C200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
5.0719
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.429
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12596602 18 17489588952366036704
13111901 25 18270966856029817963
13533116 47 18410576201508343056
1361 2 18409731746475899754
14251740 57 18058737892594547798
15119646 104 18411139117776765321
16760501 71 18410013251765703603
20028762 73 18272651216841961182
20554085 129 15410898423528885989
20645477 70 18113616781427544536
21197605 99 18337115669356442491
21304303 282 16598753894862530524
21304303 94 18267045945903716660
338550 245 18263644120523412588
3680242 22 18410857646277409258
373842 8 18336548338900480011
5283384 97 18409160009035253709
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
399.85
14.71
4.22
0.96
22.08
2.02
-0.02
-1.58
3.19
-3.43
-0.95
-0.11
0.18
-1.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
739.206
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
250.4
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
26
29
15
38
85
73
27
47
79
21
41
11
66
81
68
20
55
57
25
19
74
2
3
8
80
77
90
40
44
48
33
4
49
84
12
17
45
59
52
64
5
56
34
43
78
50
39
24
61
71
92
65
32
54
13
82
36
67
86
88
37
10
69
42
6
28
14
35
22
58
87
51
53
18
62
9
16
75
7
72
89
93
30
23
91
63
70
46
60
83
76
31
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.65
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 0.66
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06
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
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
5 10 11 13 14 17 hydrophobe
20
0
0
0
2
2
0
0
1
1