4793
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
17
16
16
15
8
8
8
8
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
2
2
3
4
4
5
5
6
7
8
9
9
9
10
10
11
11
12
14
14
15
15
16
16
18
18
18
19
19
19
20
20
20
21
21
21
17
4
11
4
6
7
12
13
18
19
13
10
11
13
12
14
22
23
15
16
24
17
25
17
26
20
27
28
21
29
30
31
32
33
34
35
36
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
2
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
34
35
36
6.0954
-1.3125
-4.4034
-3.2511
2.6401
-3.9788
-3.0591
0.539
0.8374
1.9641
-0.492
3.0264
1.2485
2.1234
4.3156
3.4215
4.5086
-4.3673
-2.4451
-5.0109
-2.3999
-0.4768
-1.0652
1.291
5.1413
3.582
-3.4878
-5.0812
-3.0192
-1.431
-5.3227
-5.8858
-4.313
-1.9313
-1.8366
-3.4098
-1.5119
0.1516
-1.2072
-0.5859
2.2983
0.552
-1.7248
3.2096
0.8878
0.0997
0.3879
0.967
2.2148
-1.2703
0.5095
-1.7572
-0.8749
1.7927
-2.9651
2.6446
-3.8181
-0.5425
1.1285
-1.9536
1.2025
-2.833
2.3022
1.6245
-3.4817
-2.791
3.612
2.1384
2.8147
-4.7851
-3.3119
-3.9887
-0.4078
-1.1058
-2.094
-0.6324
0.0357
0.2893
0.5253
0.3157
0.2956
0.1476
0.4819
-0.0058
0.2275
0.1371
-0.1794
-0.0376
-0.1946
-0.277
0.2162
0.7962
1.466
1.0568
1.0486
0.2554
-0.299
-0.0513
-0.6811
-1.0881
-0.558
-0.1548
0.3928
1.2173
1.6228
1.2627
2.257
1.8534
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000012B900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
31.8806
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
15.335
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10906281 52 18199766755683849988
11036077 3 18263088721687194867
12549972 3 18129934697697572465
12553582 1 18337099077855313514
12596602 18 15482381049630773326
12633257 1 18261943055750181115
12788726 201 18055632811348838344
13533116 47 18197490930229332055
14251757 5 18335423426255301460
15880784 105 16845281774498647846
20286276 3 18264498458064120160
20645477 70 18270389628602330726
20681677 155 18410573946560211730
221357 26 18338794623902005175
221490 88 18192436479381716610
23402539 116 18272364240069607678
23559900 14 18266448996408683665
335352 9 18339644438641339684
4214541 1 18412262826886166605
5104073 3 18412258458746236736
543358 83 18410576150147414160
5486654 36 18334303088626675459
559249 180 18272084951073170535
59755656 520 18260545607327131839
9709674 26 18266171923710466287
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
417.13
11.85
3.76
1.15
3.87
0.85
0.34
1.28
1.9
-3.22
-1.57
-1.64
0.67
-0.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
809.62
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
258.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
7
20
15
39
36
31
11
25
10
42
33
29
37
26
16
18
12
19
40
43
32
28
8
21
24
30
17
41
13
38
27
4
9
23
14
3
5
6
34
22
35
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 -0.18
10 0.12
11 0.53
12 0.08
13 0.78
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.28
19 0.28
2 -0.48
24 0.15
25 0.15
26 0.15
3 -0.68
4 1.47
5 -0.23
6 -0.55
7 -0.55
8 -0.57
9 -0.48
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 8 acceptor
5 5 9 10 12 13 rings
6 10 12 14 15 16 17 rings
21
0
0
0
0
0
0
0
1
1