2803334
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
8
8
8
8
8
7
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
2
2
3
3
4
4
5
6
6
6
7
7
7
7
8
8
9
9
10
10
11
11
12
12
12
13
15
16
17
18
19
19
20
20
21
22
22
22
23
23
23
24
24
24
25
25
25
13
22
15
23
17
24
18
25
14
8
14
30
8
9
26
27
28
29
10
11
13
31
16
32
14
17
18
15
16
33
19
20
21
34
21
35
36
37
38
39
40
41
42
43
44
45
46
47
48
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
2
1
1
1
2
2
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
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28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
2.2874
4.2295
-0.4105
-3.6164
-0.2204
-1.1268
1.0047
-0.2741
1.8654
1.6754
2.8307
-1.9897
2.471
-1.0413
3.4464
3.6262
-1.6364
-3.2504
-2.5438
-4.1577
-3.8043
1.2696
3.7538
-0.1384
-4.2499
0.7534
1.5818
-0.8549
-0.0365
-1.7881
0.9068
2.9764
4.384
-2.3403
-5.1411
-4.5113
1.4958
0.2771
1.2578
3.0805
4.612
3.2426
0.8629
-0.1204
-0.8234
-3.6361
-5.2332
-4.3852
-1.4238
-1.3365
-1.8892
1.4634
0.6619
2.0649
3.1831
3.2005
1.9728
0.8244
2.0309
-0.1873
-0.2945
0.8563
-0.2506
0.9121
-1.5302
0.1574
-2.5283
-0.8407
-2.1836
-1.3864
-2.2693
-3.2853
2.0779
3.2208
4.0948
4.0994
3.2194
2.1595
0.8514
2.931
0.9531
-3.591
-0.5799
-2.9599
-0.6505
-1.238
-2.3684
-2.9807
-2.8184
-1.7699
-3.39
-3.7631
-3.7835
1.986
1.6286
3.1397
1.6135
-0.3727
-0.8616
0.3691
-1.5378
0.0706
0.6359
-0.1979
0.3683
1.1208
-0.6247
-0.2545
0.874
-0.6266
-0.1221
-0.8714
-0.3868
0.2332
-0.0317
0.5885
0.456
2.6119
-1.341
-0.9622
-0.7507
1.7041
0.4356
0.0337
-1.2676
0.8349
1.8852
-1.215
-1.6492
-0.1029
0.9699
0.7339
3.391
2.174
3.0962
-0.8564
-1.7381
-2.1708
-1.3885
0.0231
-1.657
-1.6524
-0.9218
-0.5273
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002AC6860000002C
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
106.5735
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.612
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12011746 2 18267863878789666589
12553582 1 18268985552475089644
12596599 1 18412270506007942194
12633257 1 18191298291441311803
13140716 1 18338222804408269841
13224815 77 17822561819547587699
13583140 156 14189034322618547967
14178342 30 17765415926876115464
14223421 5 18050845817031401853
14866123 147 17479187366245306906
16752209 62 18270385205155118183
17093844 170 18127127468618738262
17349148 13 17917428783137269797
19078846 21 18262221266667479978
19591789 44 18411985766898569983
19930381 70 18341057384076785990
20442098 301 18125434473819647465
20600515 1 18199484189601577228
20691752 17 17167857595139890422
23559900 14 18341615850004670550
7097593 13 18124596633253988173
7832392 63 18053946431221291646
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
480.16
7.62
3.91
1.42
1.89
0.47
-0.66
-1.39
0.65
0.25
0.56
-0.91
-0.67
0.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1014.023
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
269.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
44
18
30
40
26
33
8
38
43
29
2
27
10
57
48
19
46
6
1
51
47
56
15
21
7
9
45
20
4
42
16
13
3
17
49
5
11
55
32
54
39
36
41
24
52
37
25
34
28
31
14
50
58
23
53
22
35
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 0.08
14 0.54
15 0.08
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.28
24 0.28
25 0.28
3 -0.36
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.57
6 -0.73
7 0.14
8 0.3
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 12 17 18 19 20 21 rings
6 9 10 11 13 15 16 rings
25
0
0
0
0
0
0
0
1
2