60193752
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
16
8
8
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
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
2
2
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
8
8
9
9
10
10
11
11
12
12
13
13
13
13
14
14
14
16
16
17
17
17
18
18
19
19
20
20
20
21
22
22
23
23
24
24
24
25
25
27
27
29
29
30
31
31
31
26
29
22
56
28
31
9
14
16
10
11
20
15
21
24
26
30
9
10
11
12
32
33
34
35
36
37
15
19
16
17
18
38
15
22
39
40
41
18
42
43
44
45
21
23
26
46
47
25
48
49
27
50
51
52
53
28
54
28
55
30
57
58
59
60
61
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
14
4
22
15
39
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
50
51
52
53
54
55
56
57
58
59
60
61
4.835
-3.7674
-2.343
-0.9727
2.345
-2.7839
5.4558
0.4753
0.0079
1.7281
1.3868
-0.7256
-1.1834
-2.2123
-1.9068
-0.3775
-0.5344
-0.8888
-0.8711
3.702
-2.1817
-3.1455
-0.0521
-4.1095
-2.703
4.6851
-0.5624
-1.8685
6.0314
6.2267
-3.6892
0.8684
-0.4409
2.2476
1.5653
0.9638
1.7642
-2.2067
-2.7466
-0.2716
0.6365
0.5148
-1.1322
-1.7272
-0.0773
3.7907
4.0028
-3.9373
-2.6282
0.97
-4.1402
-4.3551
-4.8276
-3.7261
0.0764
-4.3639
6.5179
6.9259
-3.8985
-4.4003
-3.8234
1.9446
-3.4505
5.3117
-2.7375
0.3043
0.4742
-0.5572
-0.7098
-2.1319
-0.6495
-0.0652
0.1563
-4.1129
-1.9348
-0.4765
-3.077
-4.9342
-5.5647
1.5442
-0.0882
1.7151
-2.2014
2.6873
0.2522
2.9649
0.294
3.9426
4.0775
1.5015
0.1369
5.384
-2.8043
-2.0909
-1.6094
-0.2441
0.7865
-0.7709
-3.8275
-2.2467
-2.1953
-3.4696
-4.7742
-5.2003
-6.2502
-5.8313
-1.1636
0.4237
-1.4475
-2.2118
2.6189
0.6441
-0.8094
0.7771
3.0137
4.8179
-3.6055
2.2348
-0.4067
6.4362
5.0731
4.8315
-0.1067
1.3411
-0.7294
0.5117
1.0648
-0.1923
-0.3016
1.0455
1.4432
0.1325
2.1169
0.5533
-1.4939
0.3622
0.2462
-0.7795
-2.569
-1.2542
0.3055
1.4126
-0.1632
1.5494
0.4149
-0.7306
-0.5197
0.3382
0.0614
-0.3986
-1.2528
-1.2136
-1.1942
1.5581
2.4437
0.0146
-0.8727
2.6602
2.8698
-1.6983
-0.5395
-1.4233
-0.6273
-2.7849
-3.4322
-1.2321
-0.5884
1.619
2.3368
1.618
2.5138
0.7719
-1.751
-0.7507
-0.0947
-0.8703
0.1518
2.0932
-1.8798
-1.8345
-1.4136
-0.4213
-2.1305
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967BD800000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
92.4285
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.074
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 18118688957183061243
10906281 52 18335421206627816441
11049842 53 17908126686885189618
11297750 10 17545647424450520915
11477941 20 18050578636297099524
11513181 2 18341047402994394062
11763715 3 17976268155691783142
12160290 23 18045185380531257777
12553582 1 18048587411637643906
12788726 201 18188206606652116970
13140716 1 18261667194817875337
13690498 29 18268729358388104966
13757389 114 18341341092509772037
14114211 68 17909552757171434657
14790565 3 18263643961753151681
14910302 57 17987797557348342010
14955137 171 17902526104949406211
15064981 113 18340199671313743942
15297060 5 18126847097560178872
15439362 3 17619067236085123892
15575132 122 18188494570787075181
15775530 1 17980213980611848323
20101258 96 17903084669736027962
20775438 99 17265486646958476469
22907989 373 18262502758560257022
23576562 1 17833543875674593071
24771750 20 17979645528488478630
24893989 43 15754492675402288485
4280585 95 17836627996936286282
53794403 172 17615966612994563621
6700243 42 17768287766039052678
70251023 43 17331398082709067914
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
610.15
9.36
8.03
1.69
19.99
0.82
-0.09
3.68
-2.48
-11.43
-5.51
0.04
-1.68
1.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1317.268
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
342.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
2
13
5
24
10
19
6
25
23
22
17
12
9
14
15
21
8
11
3
7
4
20
16
18
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
41
1 -0.08
10 0.21
11 0.21
12 -0.16
13 -0.19
14 0.45
15 -0.33
16 0.37
17 -0.2
18 -0.2
2 -0.68
20 0.45
21 -0.15
22 0.28
23 -0.15
24 0.26
25 -0.15
26 0.2
27 -0.15
28 0.08
29 -0.11
3 -0.36
30 0.08
31 0.28
38 0.1
4 -0.81
42 0.1
43 0.1
44 0.1
45 0.1
5 -0.69
50 0.15
54 0.15
55 0.15
56 0.4
57 0.15
58 0.15
6 0.05
7 -0.57
8 0.16
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 5 cation
1 6 cation
1 7 acceptor
4 5 8 10 11 rings
5 1 7 26 29 30 rings
5 6 12 15 19 21 rings
6 19 21 23 25 27 28 rings
6 4 8 9 12 14 15 rings
31
1
1
0
0
0
0
0
1
1