9934458
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
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
16
16
9
9
9
9
8
8
8
7
6
6
6
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
2
2
3
4
5
6
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10
10
11
11
12
12
13
14
15
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17
17
18
18
19
19
20
21
21
21
22
23
23
23
25
26
26
27
28
28
28
30
30
30
11
14
12
16
24
29
29
29
22
30
31
48
31
13
14
12
13
32
33
23
15
18
19
20
26
20
22
28
24
34
25
35
36
24
25
29
27
37
38
39
40
27
41
42
43
44
45
31
46
47
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
2
1
2
1
1
2
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
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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27
28
29
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31
32
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40
41
42
43
44
45
46
47
48
0.942
4.4109
-2.8793
-6.4452
-5.6498
-5.3913
2.6587
-0.465
1.482
-0.205
1.8812
3.2993
1.1057
-0.4048
-1.6542
3.8853
3.5657
-1.6679
-2.8478
3.9762
-4.0692
3.0656
1.5512
-2.8754
-4.0554
3.3875
2.9767
3.6667
-5.3621
1.2963
0.8216
3.5911
3.4772
-0.7739
-2.8626
4.3741
1.8688
2.3896
0.7437
-4.9748
3.3112
2.5963
4.3117
2.6741
4.0924
1.2239
0.6554
-0.8008
-1.6905
-2.4612
1.7084
-0.3595
1.0993
1.3903
3.2073
4.9698
5.4289
-3.6084
-3.0726
-3.1467
-3.9813
-2.4182
-1.6977
-0.753
1.3549
-0.3161
-2.3822
0.022
-0.3031
1.9077
-5.2951
0.3811
-1.6847
-0.2057
1.1272
2.1752
0.4394
3.4486
4.716
-4.1917
-2.6439
0.2797
-3.459
-0.3999
-5.9404
-5.1791
-5.8067
-2.2353
-0.7992
1.5455
3.0439
2.5196
1.6062
3.5653
2.6278
5.7932
0.9174
-0.3377
0.4463
-0.2423
1.1517
-0.9878
-0.4672
-0.5066
0.5824
-0.3821
0.5317
0.9375
-0.1573
0.1408
0.105
-0.3714
0.7549
0.2973
-0.1246
0.7814
0.031
-0.4244
-0.6649
0.2602
-0.1613
-1.5506
-1.5772
1.9984
-0.0091
-0.8132
-0.1583
1.09
1.8942
0.4535
-0.2747
1.7013
0.1602
-1.3588
-1.1987
-0.3406
-2.4582
-2.5051
1.8299
2.3069
2.8319
-1.8993
-0.4689
-0.0924
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0097967A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
68.1721
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.66
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10439779 11 18123459751532475608
12925494 130 18337671894113667297
12978246 48 18120935276417633224
1361 2 18410289255022176883
13965767 371 17824808182581444980
14790565 3 18123476244085962387
15082195 135 18266722757972738919
15320467 1 18410293622587659620
15322535 138 17618499226048720313
15483637 11 17688873029824212796
16992727 255 17899156059736430124
18681886 176 18412258433209333530
19930381 70 18408885169819730685
21344244 78 17753589275066007330
22113638 7 18266170820030146936
23559900 14 18199761382553422292
474 4 18113905948221281411
4760202 170 18264755599091378725
513532 50 18273502265007140182
5776283 40 17759828200848185244
653340 110 17978500945964398096
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
593.98
10.71
7.42
1.17
16.73
4.43
-0.09
1.19
-0.26
-5.59
0.59
-1.11
0.4
0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1256.694
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
339.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
54
51
42
58
46
50
56
25
77
38
9
45
5
83
53
70
39
37
4
20
31
75
82
27
21
36
79
32
63
69
26
60
68
76
6
67
16
59
30
23
10
7
40
49
73
78
19
72
47
33
62
14
48
28
43
13
15
52
18
29
41
35
81
61
65
8
64
22
80
12
55
44
34
71
66
2
17
24
74
11
3
57
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
38
1 -0.08
10 -0.57
11 -0.14
12 0.41
13 0.05
14 0.33
15 0.05
16 0.1
17 -0.14
18 -0.15
19 -0.15
2 -0.33
20 -0.15
21 -0.14
22 0.08
23 0.18
24 0.19
25 -0.15
26 -0.15
27 -0.15
28 0.14
29 1.16
3 -0.19
30 0.34
31 0.66
34 0.15
35 0.15
36 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
48 0.5
5 -0.34
6 -0.34
7 -0.36
8 -0.65
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 10 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 31 anion
5 1 10 11 13 14 rings
6 15 18 19 21 24 25 rings
6 16 17 20 22 26 27 rings
31
0
0
0
0
0
0
0
1
1