12303031
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
16
22
23
24
18
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
9
10
11
14
19
1
1
10
9
15
12
20
2
1
11
1
13
9
17
2
1
12
2
10
13
18
1
1
14
5
16
9
21
2
1
16
6
15
14
24
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
0.5135
2.1881
2.4624
3.0857
-2.8342
-2.844
-0.59
0.4519
-0.5113
-0.0338
0.4055
1.1045
1.7669
-2.0406
-1.2663
-2.4437
0.0853
0.5001
-0.2611
0.3844
-2.3866
-1.0916
-1.5028
-3.3485
-2.8987
2.2524
-1.0311
-0.6717
-1.8719
1.2305
-0.9206
2.2711
-0.7385
0.7234
-1.1654
0.9288
-0.4877
-0.66
1.6344
0.8023
-0.3226
0.9252
-1.3706
0.7798
-0.8942
2.5609
1.9401
1.0389
0.3167
-0.7409
-1.8917
0.892
-0.0642
0.8449
2.7175
2.0555
-1.1294
-1.4156
0.0688
-0.3614
-0.3289
-1.0779
-1.3603
-0.8354
1.283
1.0272
-1.9934
-2.4297
-2.0939
-0.8041
-2.3883
-1.4054
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBBAB700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
88.6922
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10702982 57 16550330912552098252
10863032 1 18130522914975471013
10948715 1 18337685229290762949
12423570 1 13893258096517107762
12491281 212 18189343518274993756
13024252 1 13851292589454005262
13140716 1 18335415781419333853
144361 1 17250615851151093633
14817 1 10006775888664502561
16945 1 18263081015835156645
21501502 16 18335700597759151660
22344851 341 18411982451099187542
2334 1 18189893295726975981
23419403 2 16331345016885117880
2748010 2 18189319333561797343
3286 77 18128805529257456003
5084963 1 18190437506680114157
568465 68 18336839618875564387
5845 1 8571278564331914402
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
3.7
2.59
2.17
0.5
0.18
0.96
0.21
-0.69
-0.19
0.36
-0.08
-0.25
0.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.998
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
224.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings
18
6
6
0
0
0
0
0
1
1