11119571
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
17
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
2
2
3
4
4
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
9
17
17
19
34
19
7
8
12
20
10
21
22
11
23
24
10
11
25
26
27
28
29
13
14
15
30
16
31
18
32
18
33
19
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
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
-6.9584
3.1515
3.7171
6.2212
5.6655
-1.0438
-0.2522
-0.494
1.7847
1.2434
1.0028
-2.5336
-3.3399
-3.09
-4.7092
-4.4592
3.9806
-5.269
5.3827
-0.8958
-0.6102
-0.4215
-0.6236
-1.0232
1.7155
1.7263
1.4333
1.1816
1.3819
-2.9155
-2.499
-5.3279
-4.8812
7.1449
0.4074
-0.622
1.4362
1.0345
-0.9995
-0.2547
0.9943
-1.5183
-0.4393
0.8181
-1.6813
-0.087
0.4468
-0.4685
0.5998
-0.3153
0.3909
0.2189
0.0392
-0.3951
1.873
1.2032
-1.4812
-2.4099
-0.3353
1.7388
0.7618
-1.8899
-2.5576
0.7494
-0.8605
1.0179
-0.6105
0.845
-0.4166
0.0209
-0.8764
-0.197
0.6898
0.5219
0.0957
-0.1637
-0.3324
0.3455
0.088
0.2852
1.288
-0.9338
1.0709
-1.1511
-0.3143
-0.1488
0.1281
1.6028
0.6467
-0.9688
-1.2507
0.1946
-1.4237
0.0135
1.4259
1.1509
-0.4519
2.2415
-1.7535
1.8608
-2.1085
0.0734
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00A9ABD300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
42.2739
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.51
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10968037 39 17561362886100769701
11045977 3 15792020012254352301
11315181 36 17418375817986808513
11401426 45 18202282506696415754
12236239 1 18060420188345364443
12516196 113 14476958991224146003
13167372 99 18335421218769134004
13288520 33 15985103025142724565
13533116 47 18342737374263459106
13631057 29 18267580385849064559
13760787 5 18407761443256043116
14251718 22 15913609466957002073
14341114 176 15719398338654735100
14573314 32 15719387300683846578
15788980 27 17385444331995612946
17834072 33 17489867158840687057
17834076 25 18272651246921932343
18681886 176 17275092968908654011
19489759 90 16630811001808145067
200 152 18060418014954678241
20281389 69 18260544524098749852
20612939 158 18341332292016962793
20645477 70 18187923915762291851
21033648 29 17531230794830982748
21033650 10 17201111173677364232
21054139 6 18060128873530468775
21150785 3 16845569837928557045
21267235 1 17346598612836915719
2297311 6 15339121243352056387
23035841 295 16271929302822207039
23402539 116 17989485225269406796
23402655 69 18201156560262383561
23536379 177 15068619379395696136
23557571 272 15195291906476413459
23559900 14 16199855255075778755
26918003 58 17603590728854338585
2767999 5 18413388743788262128
300161 21 17917707981158834039
34797466 226 15482672411526786096
3545911 37 17988923375518677183
4072396 5 18336538348811421530
42630746 31 18341333301814201926
4340502 62 16877944923127060123
5104073 3 18262517125895756242
542803 24 18131353007293566793
59755656 520 17967527996039720123
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
369.4
15.49
1.25
0.98
3.25
0.23
-0.02
-3.03
1.4
0.66
0
-0.69
-0.07
-0.95
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.384
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
209.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
4
16
5
8
7
2
9
14
18
15
3
10
12
17
13
6
11
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.18
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.72
18 0.18
19 0.72
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 0.14
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
6 12 13 14 15 16 18 rings
6 6 7 8 9 10 11 rings
19
0
0
0
0
0
0
0
1
1