5838
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
8
8
8
7
7
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
2
3
4
4
4
5
5
5
6
6
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
16
16
16
14
15
17
14
17
32
15
17
33
7
10
14
15
8
13
9
18
19
11
20
21
16
22
23
12
24
25
13
26
27
28
29
30
31
2
2
2
1
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
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
0.4276
0.512
3.4384
1.9136
1.9567
0.2651
-1.1445
-1.2998
-2.7089
0.2809
-3.7724
-3.6288
-2.206
0.8611
0.9077
1.6984
2.4989
-0.6035
-1.0617
-2.8445
-2.8285
-0.2178
-0.2116
-3.6782
-4.7729
-4.2166
-4.0477
-2.1245
2.2682
2.2481
1.6826
2.3072
2.3818
0.4921
0.6053
-1.9833
-0.7331
-0.676
0.6738
0.153
-1.3473
-1.8248
2.2081
-0.9699
0.5004
0.9765
0.1558
0.2178
2.7373
-1.1858
-1.8364
-1.7107
-1.7773
-2.8749
2.6036
2.6422
-1.0698
-1.3281
1.1127
0.6579
2.0557
2.3963
2.456
3.8323
-1.0923
-0.9932
2.4137
-2.3894
0.0046
1.1797
-1.1632
0.0118
-0.0202
0.0094
-0.352
0.0442
0.327
-0.067
-0.0704
1.3097
-1.2881
0.0433
0.0069
-0.6796
1.0168
-1.4401
-0.0623
0.9391
-0.8362
1.416
0.0599
0.6265
-1.0681
-0.1123
0.9132
-0.8601
0.0794
2.0451
-2.03
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000016CE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
29.5085
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.638
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 15769769126522950002
10863032 1 18341051907993087068
11471102 22 16200146552099466914
11578080 2 17315044750190628428
12423570 1 12998447191180568232
12592029 89 18196937897202767152
13134695 92 17489290967656235673
14817 1 12149315951939294680
16945 1 18267020548759540751
20233049 118 18043244639888337261
20511035 2 17703213139609189645
20600515 1 17988089880757976636
20645477 70 18264196088836756327
21069387 34 17916283040270679239
21452121 71 18337686255987971726
21501502 16 18200876309134983631
232386 152 18410298003638677823
23419403 2 18043221644643821892
23559900 14 18197775501951653582
2748010 2 18262786467421309741
528886 8 15864079732195427656
568465 68 17418089892965387399
7364860 26 18339360897701002233
74978 22 18410291437050140479
81228 2 17199136330070356041
81539 233 18048029958883587116
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
322.28
4.92
2.21
1.48
3.46
0.67
-0.02
-2.18
-0.07
-1.21
0.03
-0.73
0.15
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
681.336
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
177.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
3
4
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.57
12 0.14
13 -0.29
14 0.57
15 0.57
17 0.69
2 -0.57
28 0.15
3 -0.57
32 0.37
33 0.37
4 -0.49
5 -0.49
6 0.26
7 -0.28
8 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 14 15 17 rings
6 7 8 9 11 12 13 rings
17
0
0
0
0
0
0
0
1
5