5525375
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
8
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
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
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
13
14
14
15
16
17
17
17
18
19
19
21
21
22
22
23
24
24
24
25
25
25
26
26
26
12
20
26
20
7
9
12
15
16
35
18
24
25
8
27
28
10
29
30
11
17
14
16
13
20
13
18
15
19
21
31
32
33
34
36
22
37
23
38
23
39
40
41
42
43
44
45
46
47
48
49
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
13
11
12
18
36
6
2
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
1.6474
3.0187
4.4744
0.7404
-4.7706
4.4546
-0.6478
-1.4435
1.2607
-2.8974
2.5797
1.7277
2.961
-3.9257
-5.1053
-3.4239
0.3822
4.151
-3.9881
3.4765
-6.3493
-5.2256
-6.3868
5.0158
4.4752
3.7986
-1.0774
-0.685
-1.353
-1.0015
-2.9776
0.233
-0.5989
0.7776
-5.4251
5.0112
-3.0937
-7.2538
-5.2799
-7.3373
4.6563
4.7264
6.1088
3.9384
4.01
5.5089
3.8257
4.8111
3.3236
2.3926
-3.2147
-2.0491
0.1961
2.0776
2.2892
0.4801
0.6979
-1.0788
0.9896
-1.0005
1.1829
0.3933
0.0312
0.743
2.2337
-2.2804
0.9674
-1.3734
-2.1202
0.1177
-2.0124
-1.2762
2.9827
3.0357
-4.405
-0.3163
1.3964
-0.1748
1.5309
3.2183
-2.5759
-2.0929
-3.1349
2.8324
0.3779
-1.9632
0.6899
-3.0955
-1.793
2.5403
4.0388
2.9201
3.9839
2.4762
3.2534
-4.7055
-4.2459
-5.2001
-0.4321
-0.4047
0.9669
-0.4422
-0.0444
0.1226
-0.7324
0.5545
-0.2463
0.315
0.0035
-0.3247
-0.0263
0.2302
0.002
0.1461
-0.3275
0.1622
0.3225
0.2595
-0.1394
0.1833
-0.0441
1.2801
-1.1336
-0.2506
-1.3503
-1.3353
1.2127
1.1184
0.1412
-1.3707
0.1174
0.2275
-0.1973
0.4604
0.4995
-0.3164
0.2536
-0.1492
2.2158
1.2807
1.2633
-1.0246
-1.9528
-1.4229
0.8011
-0.6336
-0.8312
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00544F7F00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
75.7017
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.688
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 17978510837337981662
10595046 47 18411420635508021937
10835480 77 18409158910267859837
11405975 8 18268154167187013681
11719270 70 18337949095138605608
11963148 33 18193269917759878755
12107183 9 17908430151983906705
13073987 5 18412268329166696841
131258 43 17416141490802106574
13167823 11 18409729526436814675
13533116 47 18412544297631207067
13631057 29 18055917838849116567
13955234 65 18413107239115916010
14341114 176 18410016524778157349
146900 427 17988931110322365153
14790565 3 17903924697015125100
14955137 171 18200029513794848150
15196674 1 18410294692635467731
15250474 111 18272076236875216799
15927050 60 18270116954710415934
15961568 22 17895196640100816428
16992752 21 17834684799683569998
17492 89 18411140204060905043
17844677 252 18339649936458006001
1813 80 16877666747133385429
20511986 3 18261940921768256271
20739085 24 18260827099198712948
21049683 271 18336271120905831150
21065198 48 18341616997267671665
21065198 57 18266179435539474293
21130935 74 18411987949596804299
21197605 99 18337675337934075379
21859007 373 17460865199713829077
22149856 69 18339379551545588979
22393880 68 18340780255580313053
23559900 14 18268705013816956835
239999 70 18201728336226074566
249999 5 18413386541023894842
3004659 81 18334296426868674435
32027 91 18119800310025206751
3411729 13 18334855052486101176
3421961 26 18338234852240005666
34797466 226 17846508053572654261
4073 2 18114750433892080115
4214541 1 18337391531411835413
4340502 62 18342174522603499552
5104073 3 18410860932481143049
59755656 215 18410016571606293892
6695519 79 17983875641794270346
67856867 119 18411416185309726952
7970288 3 17832986048995104738
9709674 26 18335148587726029035
9971528 1 17822014189843011229
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
502.52
15.04
4.21
0.83
14.81
2.53
0.04
-1.41
1.27
-7.25
-0.15
-0.67
-0.29
0.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1083.587
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
278.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
4
16
38
32
51
49
55
35
42
6
3
28
25
9
15
33
47
26
10
7
40
1
53
19
2
46
18
21
12
36
27
20
44
8
50
29
22
23
24
30
5
13
17
43
39
31
41
37
34
54
45
52
48
11
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.57
10 -0.18
11 0.01
12 0.62
13 0.01
15 -0.15
16 -0.3
17 0.14
18 -0.05
19 -0.15
2 -0.43
20 0.71
21 -0.15
22 -0.15
23 -0.15
24 0.37
25 0.37
26 0.28
3 -0.57
31 0.15
35 0.27
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.47
40 0.15
5 0.03
6 -0.84
7 0.3
8 0.18
9 -0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 cation
5 4 9 11 12 13 rings
5 5 10 14 15 16 rings
6 14 15 19 21 22 23 rings
26
0
0
0
1
1
0
0
1
1