2293437
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
16
16
8
8
8
8
8
8
7
7
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
2
3
3
4
4
5
6
7
7
8
9
9
9
10
10
10
11
11
11
12
12
14
15
15
15
19
19
19
20
20
20
21
21
21
22
23
23
23
24
25
25
26
26
27
13
14
18
16
19
17
20
16
17
24
27
22
13
18
31
18
22
36
12
14
15
13
16
17
28
29
30
21
32
33
23
34
35
37
38
39
24
40
41
42
25
26
43
27
44
45
1
1
2
1
1
1
1
2
2
1
1
2
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
1
1
1
2
1
1
2
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
-2.0387
0.3832
0.4929
-4.7556
-1.168
-5.7081
5.0788
2.9366
0.4517
2.4628
-2.9226
-1.5021
-0.8967
-3.3485
-3.8364
-0.7505
-4.6787
1.0639
1.2937
-6.0613
2.1365
3.331
-5.9248
4.7429
5.8547
6.9436
6.4198
-3.3533
-4.6927
-4.2093
1.0777
0.6826
1.9427
-6.5732
-6.6354
2.908
2.7431
1.5056
2.8015
-5.3964
-5.3355
-6.906
5.8818
7.9805
6.8451
-1.1099
-2.5262
2.5609
-1.9021
3.658
0.1823
-2.0369
0.5519
-0.2078
-1.3507
1.3012
1.399
0.1622
-0.0068
2.4713
2.6269
-0.522
-1.3063
3.7473
-2.4861
3.7264
-0.4649
-3.9925
-0.873
-0.2797
-1.1341
-2.1884
3.3869
2.3289
2.6463
0.5546
4.6543
3.7316
-2.1213
-2.2014
-2.1563
2.8164
3.7332
4.594
-4.3685
-4.2897
-4.4721
0.6519
-0.9982
-3.0786
0.0918
-1.5572
0.4705
0.2214
-0.6671
0.1609
-0.3594
0.8028
-0.0345
-0.4447
0.0144
-0.0392
-0.0047
0.0876
-0.0063
-0.1201
0.1567
-0.6239
0.4259
0.293
-0.8314
0.2317
0.3558
0.256
0.8074
0.5118
-0.1993
0.345
0.6597
-1.0206
0.2088
0.4898
1.3076
1.1901
-0.5955
-0.8789
-0.8783
-1.726
-0.8673
-0.5265
1.2295
0.4114
1.3546
0.783
-0.639
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0022FEBD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
60.8024
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.714
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10050765 1 18337110163693977181
10411042 1 18337391643044009939
11756154 67 18410858776376164654
11963148 33 17546446039254276423
12166972 35 17894635855205680428
13140716 1 18413110563257787089
13402501 40 18272084942709868216
13782708 43 18060134319601935470
14117953 113 18342739572827311557
14955137 171 18343864428709200800
15927050 60 17693659625105036924
17492 89 18266177425985240907
18336668 15 18186524276547349276
19611394 137 18335991964141322330
20642791 178 18338248080312750101
20721686 56 18335140951253019504
20771845 171 17535190269879087053
21033648 29 17773857762774619138
21267235 1 18410297994879762547
21360443 120 17901955463190027868
2297311 6 18340211782842066270
23402539 116 18337950082817462414
23559900 14 18412254056752975937
25019877 29 17060335240937901854
335352 9 18337951191341765221
4280585 95 18408319991311273055
469060 322 18267880405939938000
59554788 191 18411136926721075853
59755656 215 18196935470551506734
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
518.17
15.35
4.82
0.86
7.87
3.04
-0.18
-15.99
3.46
-2.78
-0.65
0.37
-0.18
0.65
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1063.744
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
300.7
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
19
8
16
15
10
21
22
14
13
9
2
17
5
20
7
12
6
11
18
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.08
10 -0.49
11 -0.18
12 -0.09
13 0.1
14 -0.05
15 0.18
16 0.81
17 0.81
18 0.5
19 0.28
2 -0.38
20 0.28
22 0.71
24 0.05
25 -0.15
26 -0.15
27 -0.01
3 -0.43
31 0.37
36 0.37
4 -0.43
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.28
8 -0.57
9 -0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 10 donor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 11 12 13 14 rings
5 7 24 25 26 27 rings
27
0
0
0
0
0
0
0
1
14