3961
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
17
8
7
7
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
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
3
3
4
4
5
5
6
6
7
7
9
10
10
10
11
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11
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12
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15
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20
20
20
21
22
23
23
23
24
24
25
25
26
26
27
27
28
28
30
16
17
49
9
11
13
9
16
7
29
8
29
8
53
10
12
31
32
14
33
34
15
35
36
16
17
18
19
23
37
38
39
40
21
41
22
42
21
22
24
43
44
45
46
47
25
26
27
29
28
48
30
50
30
51
52
1
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
2
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
4.3216
1.1947
2.8016
4.0016
-2.9405
-2.5284
-2.1283
-1.8563
3.416
3.3934
2.0674
4.7765
3.0093
0.6093
4.7395
3.7522
2.4915
0.1681
-0.2752
-2.0807
-1.1834
-1.6267
6.1016
-3.4828
-3.9999
-4.3317
-5.3576
-5.6894
-3.1609
-6.2024
3.0679
2.6797
2.5195
2.1912
5.4956
5.1363
4.4154
4.0088
3.128
2.4184
0.8423
0.0421
-1.5215
-2.3155
6.8512
6.4388
6.0525
-3.9512
1.2997
-5.7751
-6.3473
-7.2596
-1.7412
3.3613
3.3311
0.5727
0.6993
1.6371
-0.4397
1.6149
0.4054
-0.0809
-1.5864
-0.0054
-2.1515
1.9049
-0.1665
-3.6751
1.9582
2.9604
-1.3458
0.8662
-0.4637
-1.4951
0.717
-4.2387
-0.619
-0.2386
-1.166
-0.4041
-1.3314
0.3296
-0.9504
-2.0652
-1.8715
-0.9562
0.6239
-1.8568
-1.7242
-4.1144
-3.9727
3.8512
2.6684
-2.1692
1.7611
-2.4234
1.5246
-3.9843
-3.8456
-5.3295
-1.4693
3.7266
-0.1132
-1.7568
-1.0795
2.464
-1.2679
1.0922
0.8904
-0.9739
-1.6707
-2.4738
-2.7369
-3.2459
-0.1197
-0.2022
1.9929
-0.5375
0.6689
1.6574
-0.6547
-0.4869
1.5595
1.0726
1.937
1.0381
0.7614
1.6259
-1.027
0.716
-0.5248
1.6812
-0.7985
1.4075
-1.5483
0.1677
0.7212
-0.9849
2.2886
2.8799
0.2376
-1.4821
0.2959
-1.4157
1.5291
2.6085
0.8663
2.4581
0.307
1.8623
-0.2708
-1.9913
-1.1033
2.6541
0.2097
-1.7597
2.1597
-0.0453
-3.1347
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000F7900000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
64.7338
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.671
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 16878211039690992893
10670039 82 16009033839359706742
11007060 377 8139216713245328542
11135609 149 18270949147451524698
11135926 11 18268169694005465624
11720765 8 18342170030405500176
12166972 35 18338806611229795862
12422481 6 16414368762268545551
13402501 40 17241886686441437429
13782708 43 18187370917332810075
13911987 19 18050310334017071204
14251757 17 18040994008347636172
14910302 57 18260827107382952595
15840311 113 18188225251701526953
15961568 22 17023465390274434148
20511986 3 16486688194434575976
20609170 17 18117025288764501259
21033650 10 17023472923889358448
23536364 44 18118965780900093826
23557571 272 17530682134908572491
23559900 14 18041003942143105963
3004659 81 16271938150191248752
34797466 226 17967818305589591707
3729539 64 18409737231128550722
38570 142 11891631074618895362
4098825 35 18335426733744265628
46194498 28 18114185250566285758
463206 1 17346593071607210246
504843 32 17407100532956914328
5281201 14 18334857203747732186
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
583.5
13.35
3.78
2.49
3.41
0.84
-1.37
8.82
-3.11
-9.87
-0.75
1.91
-0.95
2.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1259.898
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
323.6
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
3
48
41
12
36
10
2
37
11
21
45
42
28
22
17
40
35
6
7
43
39
16
9
31
26
46
4
18
30
47
29
23
24
8
33
13
34
15
20
19
5
25
32
38
14
1
27
44
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.12
10 0.18
11 0.4
13 -0.33
14 -0.14
16 0.35
17 0.46
18 -0.15
19 -0.15
2 -0.68
21 -0.15
22 -0.15
25 0.05
26 -0.15
27 -0.15
28 -0.15
29 0.46
3 0.05
30 -0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.4
5 -0.71
50 0.15
51 0.15
52 0.15
53 0.27
6 -0.23
7 0.57
8 -0.42
9 0.01
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
9
1 2 acceptor
1 2 donor
1 23 hydrophobe
3 3 4 9 cation
3 5 6 29 cation
5 3 4 9 13 16 rings
5 5 6 7 8 29 rings
6 14 18 19 20 21 22 rings
6 24 25 26 27 28 30 rings
30
0
0
0
0
0
0
0
1
4