44303783
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
8
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
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
1
2
2
3
3
4
4
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
13
13
13
14
14
15
15
16
16
16
17
17
17
18
18
19
20
20
21
21
22
23
24
24
24
25
25
25
26
26
27
28
29
29
29
30
30
30
31
31
31
32
32
32
9
23
12
29
21
55
27
62
10
18
20
7
8
10
15
9
13
14
11
16
33
12
34
17
35
12
21
36
19
18
37
38
22
23
19
39
20
40
41
22
42
43
44
45
46
47
48
24
25
26
27
30
49
50
51
52
53
28
54
28
56
57
58
59
31
60
61
32
63
64
65
66
67
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
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
7
10
8
15
2
1
7
6
9
13
14
1
1
8
6
11
16
33
1
1
9
1
12
7
34
2
1
10
5
6
17
35
3
1
11
8
12
21
36
1
1
12
2
9
11
19
1
1
21
3
11
24
25
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
0.9821
-1.8608
-2.1619
3.0874
1.8
0.7271
1.2296
-0.6087
0.2369
1.8373
-1.7043
-0.9606
1.6035
2.4011
0.4127
-0.7357
3.2736
2.1616
-0.397
0.5027
-2.8083
3.4191
2.23
-3.8131
-3.4886
4.4306
3.2114
4.3352
-2.0534
-4.8341
-5.7313
-6.7241
-0.5305
-0.1231
1.614
-2.191
0.7324
2.339
0.8601
-0.7496
-1.6063
3.4692
4.0557
3.2566
1.9347
-0.6745
0.2584
0.6509
-4.4101
-3.3691
-4.5179
-3.0515
-3.5612
5.2698
-2.8366
5.1292
-2.9418
-1.2296
-2.2565
-5.4655
-4.319
3.8753
-5.1178
-6.2788
-7.3753
-7.3552
-6.2058
-2.2529
-1.9121
1.114
-4.0786
3.0869
1.1299
0.1801
1.6561
-1.0009
2.1805
0.5592
-0.8242
0.9406
-0.5259
0.3645
3.1247
1.5517
2.3744
-0.6945
3.8229
0.9051
0.0848
-1.8892
-0.25
2.2171
-0.7478
-2.7306
-2.1458
-2.3463
-0.4211
-1.6355
-1.8372
1.7151
-1.0075
2.785
0.4812
1.021
0.3696
0.6238
3.3098
3.5908
1.6493
2.1316
2.2959
2.9981
-1.3465
4.0896
4.7794
0.0102
-1.1882
2.2324
3.0925
2.355
-0.3373
1.398
-2.7757
-2.9868
-2.9766
-1.5276
0.4695
-0.5453
-4.4884
-2.5382
-1.5067
-0.9643
-2.7088
-2.0032
-0.7839
-0.016
2.0575
0.0675
-0.6134
0.3047
-0.7953
-0.3208
-0.9703
0.5433
-0.2066
0.0601
-2.0956
-0.2516
1.5982
0.0064
0.8029
-1.8593
1.4532
-0.6537
0.795
0.4574
-0.3327
0.978
0.4001
0.9298
0.1404
0.7489
-1.3583
-0.1503
0.0991
-1.0348
-1.4116
-2.0052
1.4342
-1.1888
-2.7573
-2.679
2.5496
1.0855
-0.4589
1.8798
0.2991
-1.8735
-2.7333
2.2706
-1.69
-0.1367
1.8681
1.3097
0.7818
0.8849
-0.6831
1.4844
2.6976
1.1449
-1.3588
-1.7028
-2.0538
-0.2404
-1.1079
0.4642
0.2013
1.0399
-1.146
-0.8354
-1.9846
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
02A405A700000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
184.9072
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
69.116
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190108 129 17252895126325038675
10675989 125 16469503077169850671
10863032 1 18272643584811306112
10930396 42 17897135054311223272
11578080 2 17126438884985296432
12403259 226 18196369226062282842
12403260 363 18411138039518343441
12422481 6 17692270546555610681
12623949 98 17845942810123080390
13004483 165 18265318526525379962
13009979 54 18059024886535681441
13140716 1 18268993249056536024
14790565 3 18120382205623222452
16945 1 18340761529981785924
17349148 13 18273497883818341467
17492 89 18341332197870599555
1813 80 17822291237151343118
18393751 57 18194657450500348842
20028762 73 18131628998115032167
20691752 17 17313393287761744937
22149856 69 18195822971591688947
23419403 2 18042667460739822180
23559900 14 18335702805594095979
2748010 2 17763191237048762412
350125 39 18413670218949433101
439807 62 18127120009126683487
460360 51 18262817206639332569
46194498 28 17676481796009287095
57527293 21 17900828150454352224
57527573 199 15251826960267377075
70251023 43 18260549987929932459
9981440 41 17471009649614132689
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
630.09
8.96
4.03
1.45
13.1
0.54
0.13
-6.63
-0.34
-2.26
0.82
-0.09
0.31
-1.39
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1428.294
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
322.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.07.16
3
4
2
1
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.36
10 0.27
12 0.42
14 -0.14
15 -0.29
17 0.14
18 0.27
19 -0.29
2 -0.56
20 0.27
21 0.28
22 -0.14
23 0.08
26 -0.15
27 0.08
28 -0.15
29 0.28
3 -0.68
39 0.15
4 -0.53
46 0.15
5 -0.81
54 0.15
55 0.4
56 0.15
6 0.14
62 0.45
7 0.14
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 32 hydrophobe
1 4 donor
1 5 cation
5 1 7 9 14 23 rings
6 14 22 23 26 27 28 rings
6 5 6 7 10 13 18 rings
6 5 6 8 10 16 20 rings
6 6 7 10 14 17 22 rings
8 6 7 8 9 11 12 15 19 rings
32
8
7
1
0
0
0
0
1
2