3342393
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
16
8
8
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
4
1
1
1
2
3
4
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
13
13
14
14
15
16
16
17
18
19
20
20
20
21
21
22
23
23
24
24
25
25
26
26
27
28
28
17
22
12
19
7
8
11
29
9
10
12
15
19
20
9
30
31
10
32
33
34
35
36
37
38
39
40
13
14
16
15
41
17
18
42
18
43
21
25
44
45
22
23
24
26
46
27
47
28
48
27
49
50
51
52
1
1
2
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
1
1
2
2
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
2
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
2.9098
-3.1427
4.1969
-5.312
-3.4609
2.0926
-3.9162
-5.7964
-2.9725
-4.8175
-6.2812
-2.7312
-1.3551
-0.2937
1.0387
-1.1088
1.274
0.1991
3.2661
1.8989
3.4053
3.3385
3.7206
3.5786
1.7543
3.9504
3.8818
0.6826
-5.2676
-3.622
-3.9653
-5.8662
-6.7892
-1.9681
-2.9095
-4.7982
-5.1339
-5.9058
-6.3551
-7.2483
-0.5451
-1.9239
0.3704
2.7691
1.06
3.7911
3.5254
2.5783
4.1897
4.0635
0.6395
-0.1631
-0.1057
2.3486
0.992
-1.8102
0.2994
1.2843
-2.1151
-0.4577
-1.0167
0.6133
-2.9045
1.2458
0.9105
1.2249
0.8999
0.2793
0.274
-0.0318
0.5571
2.5353
-0.8542
-1.2551
-1.7891
-2.5949
3.6596
-3.1224
-3.5246
4.4579
-1.7746
-3.0855
-2.1727
-0.502
-0.2913
-1.2193
-0.9999
0.6771
1.5901
-3.8379
-2.973
-2.6541
1.6872
0.0304
-0.5122
2.7515
2.4369
-1.4903
-2.9328
3.844
-3.8448
-4.5623
5.263
4.3279
2.1091
0.7505
-1.6115
-0.7893
-0.3288
-0.6461
-0.2883
-0.3126
-0.7561
-0.7731
-0.4409
0.3932
0.7796
-0.0717
0.2559
1.9903
1.4961
2.3503
-0.9275
-1.387
-0.5066
0.8293
-1.5029
1.16
-0.4162
-1.1663
0.1647
-0.354
-1.8171
-0.7003
0.8049
0.7802
-0.7426
-0.379
-1.8508
-1.8677
-0.394
-0.8682
0.6477
-0.8848
-1.0226
2.6644
3.3117
-2.0166
-2.0834
-2.546
2.1925
0.269
-1.941
0.4288
0.3713
-1.0202
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0033003900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
103.5597
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.688
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10042902 136 18127980702653908430
11578080 2 17913480243756701976
11796584 16 18058450902484404135
14251751 18 18272924999395100883
14848178 5 18130218259949890311
14950920 106 12175623949598555031
15664445 248 18339079397466366076
17492 89 18412544327606450327
17909252 39 18338518663489047761
1813 80 18337383851197920601
20626108 58 18342456989548694614
20775438 99 18045771545184496779
20775530 9 18129656392402360470
21475661 188 7925619025321916234
23559900 14 18343298206244011357
238 59 18044672025024288512
25222932 49 16699750514119532551
2838139 119 11963398452830964155
3004659 81 18410571833905631551
4017518 198 16246872193277672366
46194498 28 18114740546545107399
463206 1 18189058607330078530
57527295 17 18041571243256840844
6004065 56 18337675342909245228
70251023 43 18336833082399829569
7471813 234 17896600571147714362
7970288 3 18193555558543526310
9831232 110 18338788018807352303
9981440 41 17687182406000648456
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
553.39
11.58
4.41
1.77
16.82
1.61
-0.79
-11.13
3.87
-2.47
1.39
-1.52
-0.06
-1.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1178.211
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
308.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
34
28
7
13
32
16
4
33
23
35
22
15
19
6
27
36
12
26
9
14
20
18
31
25
29
17
30
21
11
2
8
10
3
5
24
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
39
1 -0.2
10 0.3
11 0.5
12 0.54
13 0.09
14 -0.15
15 0.12
16 -0.15
17 0.1
18 -0.15
19 0.54
2 -0.57
20 0.44
21 0.09
22 0.1
23 -0.15
24 -0.15
25 -0.29
26 -0.15
27 -0.15
28 -0.3
29 0.45
3 -0.57
4 -0.96
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 -0.48
7 0.5
8 0.5
9 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
6 13 14 15 16 17 18 rings
6 21 22 23 24 26 27 rings
6 4 5 7 8 9 10 rings
7 1 6 15 17 19 21 22 rings
28
0
0
0
0
0
0
0
1
1