2871
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
17
16
15
8
8
8
8
8
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
2
3
3
3
4
5
5
6
7
8
9
9
9
10
11
11
12
12
13
14
14
15
16
17
17
17
19
19
19
20
20
20
21
21
21
22
22
22
16
3
4
6
7
12
10
18
19
20
18
10
11
14
13
16
17
13
15
23
15
24
25
18
26
27
28
21
29
30
22
31
32
33
34
35
36
37
38
1
2
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
2
1
1
2
1
1
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
5.9992
-2.7165
-2.9682
-1.9962
2.1504
-4.4375
-2.7986
4.0964
2.187
1.4817
3.6631
-0.6375
0.0865
1.4351
0.0363
4.2736
4.3875
3.533
-4.8549
-3.5037
-6.2472
-3.1695
-0.3971
1.9133
-0.5204
4.0944
5.4756
4.1585
-4.8584
-4.1589
-3.2106
-4.5785
-6.2593
-6.601
-6.9499
-3.443
-2.0926
-3.6979
0.3437
0.348
0.1398
-0.9221
1.3821
-0.3794
1.4689
2.5366
-1.0361
0.1591
-1.0063
-0.9566
0.2167
-2.2078
-2.1682
0.1808
-2.322
1.4588
-1.6974
2.6525
-1.9183
3.7272
1.1818
-3.1781
-3.0915
-3.0109
-2.2342
-2.7833
-1.8324
-2.4161
2.9897
2.4465
-1.7728
-2.9284
-1.1946
3.4036
3.9254
4.6571
0.1474
2.3717
0.4489
-0.3085
0.14
-0.0239
-0.4742
0.3604
-0.1684
-0.0416
-0.1101
-0.2631
-0.0858
-0.3461
-0.3929
0.0646
-0.2533
0.2006
0.2902
-0.141
-0.2616
-1.1534
0.0122
-0.4522
-0.5311
0.5467
-0.2026
-1.2204
1.3758
-0.1526
0.8572
-0.1455
-1.3468
-0.0369
0.1643
-2.1632
-1.1637
-0.9255
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000B3700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
50.8567
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.249
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17894918437782851811
10670039 82 18261689146280025340
12107183 9 17684357361238300026
12236239 1 17775573039273586954
12403259 118 18260824882769117776
12403259 226 18412259549747160905
12403259 415 18130780174821208608
12403260 363 18335138691503771655
12616971 3 14189570845284749538
12916754 54 18342743992306596923
13583140 156 18043545910089325027
13944108 23 15736828527092247493
14251764 38 18260270732803123404
14787075 74 18129943498297109827
15196674 1 18339642239839538942
17844677 252 18411424977208157942
18186145 218 18130799923349535718
200 152 18131070446418526771
21267235 1 18342183284400132494
21279426 13 18268713797478829510
21315763 129 18408881811382132516
21315764 268 18340762745357732888
21524375 3 18272655687765577366
21709351 56 18270677554677851206
22393880 68 18265616485306692695
23402539 116 18260264166557159207
23559900 14 17909827635331313286
350125 39 18341896298684624595
3545911 37 18272934959803743370
4214541 1 18339080393523966037
4325135 7 17988645233294455927
474229 33 18341613771605099887
5104073 3 18340202986327123034
5283173 99 18040703746390012805
59554788 248 17703506602103615167
90127 26 18188783751372113826
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
432.97
12.69
3.27
1.04
0.88
2.15
-0.64
-1.16
-0.16
2.3
1.04
1.12
0.32
1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
864.322
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
259
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
15
35
13
2
14
40
39
29
3
4
16
28
32
30
12
11
27
26
20
10
6
36
33
19
34
31
24
25
9
8
22
18
17
5
21
7
38
23
37
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 -0.14
10 0.08
11 -0.17
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.14
18 0.71
19 0.28
2 -0.68
20 0.28
23 0.15
24 0.15
25 0.15
3 1.49
4 -0.35
5 -0.23
6 -0.55
7 -0.55
8 -0.57
9 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 8 acceptor
6 5 9 10 11 16 18 rings
6 9 10 12 13 14 15 rings
22
0
0
0
0
0
0
0
1
1