4971
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
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
7
7
8
8
9
9
9
10
10
10
11
12
12
13
14
14
15
16
17
17
18
18
19
19
20
20
21
21
21
22
22
22
23
24
24
25
25
26
27
28
29
30
31
31
31
32
32
32
33
33
33
34
34
34
35
35
35
36
36
36
37
37
38
38
41
41
42
42
39
75
40
76
39
40
17
20
50
18
19
51
11
15
13
16
11
12
21
13
14
22
23
15
31
23
16
34
28
29
24
28
25
30
27
29
26
30
32
43
44
33
45
46
47
26
35
27
36
37
38
48
49
52
53
54
55
39
56
57
40
58
59
60
61
62
63
64
65
66
67
68
41
69
42
70
71
72
73
74
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
1
2
1
1
2
1
1
1
1
2
1
1
2
1
2
1
1
2
1
2
2
1
1
1
1
1
1
1
1
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
2
1
2
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
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
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
7.1385
5.7615
6.7154
6.1372
-2.525
-2.6939
0.4051
0.1811
2.507
2.0591
1.6482
1.6304
1.5429
1.0549
0.3143
-0.1068
-2.0505
-3.9963
-2.5688
-3.7828
3.9475
3.5095
2.2658
-3.0486
-4.7892
-4.1304
-3.9471
-0.7823
-1.4551
-4.5176
1.9005
4.852
3.9112
1.0259
-2.9926
-6.2814
-5.36
-4.3596
6.3128
5.3729
-6.1715
-4.6339
4.1938
4.1687
3.7406
4.1341
3.3403
-0.7083
-1.5138
-2.0287
-1.9035
-5.5979
1.2897
2.9482
1.6775
4.6712
4.6518
3.3272
3.7327
2.0137
0.3499
0.6873
-3.5447
-3.4318
-1.9644
-6.7151
-6.61
-6.7014
-5.693
-4.4411
-7.0854
-5.9398
-4.9394
-4.5621
8.0834
6.7157
2.705
-3.2503
2.1599
-3.4886
1.9272
-1.118
1.517
-1.3404
2.3377
-2.6167
1.2058
3.3517
-1.2639
-3.502
2.872
-2.6087
3.1577
-0.6924
-2.4592
1.7074
2.2748
-2.9072
-0.1348
3.753
-1.9053
2.8451
-2.9601
3.6329
-3.2035
0.5263
4.7807
2.5394
-2.9257
-4.9791
5.1012
-1.8735
3.0491
-4.3097
2.4348
-3.2588
2.1311
-5.2115
1.3129
3.0159
-3.8863
-2.2066
-0.1671
4.7057
-4.2667
1.2921
-0.5315
0.6383
5.1008
4.9486
5.4274
3.5474
1.8113
-3.6772
-1.9441
-5.3942
-5.3061
-5.4128
5.8188
5.0997
5.4627
-1.5506
-1.1876
-2.8571
4.0826
-4.5822
2.4544
1.0737
-6.2155
-4.9765
2.6451
-3.456
-0.6711
-2.9408
1.493
-0.7132
0.2862
0.2758
0.2379
0.4974
0.8711
0.1996
0.4657
0.8618
0.3342
0.2769
0.4652
0.4631
-0.111
0.2747
0.54
-0.2302
1.2062
0.0057
0.3202
-0.8571
0.5602
-0.9341
0.7181
0.3107
0.6248
0.0526
1.1965
0.0033
-1.4638
0.1919
-1.4661
0.6439
-1.6044
1.0073
0.3698
-1.6419
-2.1847
0.0645
1.6711
1.9856
0.4471
0.5729
0.1855
0.4708
0.8304
0.8961
0.0596
0.092
2.0471
1.4639
0.3414
-0.3875
-0.7907
-2.0076
-1.9173
-0.029
-0.6044
1.1379
-0.8503
-2.4692
-1.568
-0.3082
1.4317
0.8758
-1.6921
2.0553
-2.6733
-2.2183
0.3391
-0.9923
-0.4143
-3.0389
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000136B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
113.2274
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
91.467
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190206 1 17837227974003681670
11204353 107 18411981321871663070
11227688 84 18272077340465287277
11513181 2 18200582696201270198
12645989 146 17836087049689112414
14117953 113 18193272117098521597
14415360 78 17829314801318578837
14725015 67 17975403930735511203
14747282 125 18270417013720271431
15320467 1 18265329685113451249
15400415 2 18120079603191075997
15950262 2 15216139600569668141
15968369 26 18269254804497563256
16112460 7 18271817761242498769
20028762 73 17839462528964120378
20609170 92 18407757040677506604
20775438 99 18125412290218664175
21033648 144 18411981399492219519
21792965 2 18335686231985395930
22311459 1 18194965377705692746
25223398 141 18115581702694767268
4403749 210 18121193618807126224
50150288 127 16844182142828248609
5171179 24 18413392037791061314
5265222 85 17979079602809049044
5776283 40 18263933124382620565
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
820.94
15.1
9.26
1.44
10
1.8
0.92
0.13
4.37
-1.32
0.9
0.8
-0.04
7.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1798.142
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
447.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2010.05.05
1
4
9
8
6
7
2
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
55
1 -0.65
10 -0.14
11 0.42
12 -0.14
13 0.17
14 -0.12
15 0.17
16 0.42
17 -0.2
18 0.1
19 0.1
2 -0.65
20 -0.2
21 0.14
22 0.14
23 -0.14
24 -0.18
25 -0.14
26 -0.05
28 -0.11
29 -0.14
3 -0.57
30 -0.11
31 0.14
32 0.06
33 0.06
34 0.14
35 0.18
36 0.14
37 -0.1
38 -0.15
39 0.66
4 -0.57
40 0.66
41 -0.3
42 -0.3
47 0.15
48 0.15
49 0.15
5 0.03
50 0.27
51 0.4
52 0.15
6 -0.6
69 0.15
7 -0.62
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.5
76 0.5
8 -0.62
9 -0.12
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
2012.05.21
18
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 41 hydrophobe
1 42 hydrophobe
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
3 1 3 39 anion
3 2 4 40 anion
5 5 17 20 24 26 rings
5 6 18 19 25 27 rings
5 7 9 11 12 15 rings
5 8 10 13 14 16 rings
42
0
0
0
0
0
0
0
1
6