21724137
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
17
17
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
2
3
4
5
6
7
8
9
10
11
11
11
12
12
13
13
14
14
15
16
16
17
19
11
12
13
14
15
16
17
18
19
20
12
13
16
14
19
15
17
15
18
21
20
22
18
20
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
11
1
13
12
16
2
1
12
2
11
14
19
1
1
13
3
15
11
17
2
1
14
4
12
15
18
1
1
15
5
13
14
21
3
1
16
6
11
20
22
3
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
0.6033
0.7012
-1.4034
-1.8617
-3.5973
3.1429
-1.0345
-1.4032
1.6415
3.3024
0.4819
0.3623
-0.9325
-1.13
-1.8512
1.7199
-1.0774
-1.2218
1.4398
2.1178
-1.7751
1.4634
-2.2441
0.7116
-2.914
2.2064
-0.5137
-2.0068
-0.807
2.3581
2.8652
0.7888
-1.0518
0.4839
-1.2472
0.8563
-0.5004
-1.1031
-0.3154
0.9266
1.1696
0.3369
-0.8643
-1.5481
1.9027
2.776
-0.4975
1.4799
0.4442
0.1894
-2.982
-1.7788
0.3152
-1.7067
0.5341
1.0292
-0.1723
0.6237
0.8421
-0.4225
-1.3605
-0.8897
0.2332
-0.5599
1.8713
-1.3877
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
014B7BE900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
94.7628
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.339
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18263661609524818025
10948715 1 18115888414982932237
12423570 1 11280959025820652608
13024252 1 16009605718285898372
13140716 1 18051701241351550408
13299463 15 18261396710292930324
14142880 1 18046935902201867676
144361 1 15317142705301445033
14817 1 12892307730342192550
15557651 10 18116455681346928300
16945 1 18200051627731739475
18981168 100 17532353306024180156
20691752 17 18044364161314811235
22344851 341 17984426497224903410
2334 1 17620202365401659128
23419403 2 18187914105935122975
23559900 14 18129680599855204092
2748010 2 18194945362556648096
3286 77 18260838080892135250
54276843 12 17774724134634348091
5845 1 11430679374215058602
9999458 23 18189349020671068003
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
430.29
3.89
2.99
2.42
0.93
0.1
-0.36
-0.27
-0.67
0.11
0.24
-0.22
0.23
-0.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
853.962
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
256.5
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
16
1 -0.29
10 -0.14
11 0.29
12 0.43
13 0.43
14 0.43
15 0.29
16 0.43
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 11 12 16 19 20 rings
7 11 12 13 14 15 17 18 rings
20
6
4
2
0
0
0
0
1
1