59875039
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
9
9
8
8
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
2
3
3
4
5
5
5
5
6
6
6
7
7
8
8
8
9
9
10
10
11
11
11
12
13
14
16
16
16
14
14
15
30
15
6
7
17
18
11
15
19
9
10
12
13
14
12
20
13
21
22
23
24
25
26
16
27
28
29
1
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
6
5
15
11
19
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
25
26
27
28
29
30
-3.9954
-4.267
2.8565
3.7918
2.1187
3.0433
0.6646
-2.024
0.1435
-0.1586
4.3808
-1.2008
-1.503
-3.4605
3.2851
-3.6749
2.4365
2.2054
2.56
0.7728
0.2364
4.9097
5.0319
4.2292
-1.5929
-2.132
-4.7384
-3.3543
-3.1306
3.0066
0.9887
-0.875
1.6691
1.4375
-1.0632
-0.5531
-0.7264
-0.1022
0.4682
-1.6088
-1.2961
0.7803
-1.2968
0.2332
0.935
1.0097
-0.6828
-2.1557
-0.7007
1.1639
-2.541
-1.2033
-0.8865
-2.3606
1.7157
-1.9915
1.2377
0.428
1.9598
2.6289
0.8784
-0.1922
-1.271
0.7838
0.7079
-0.4094
0.4895
0.0848
0.9866
-0.2102
-0.4437
0.7842
-0.4124
-0.1341
-0.2108
-1.4312
1.6879
0.7839
-1.3841
1.5349
-0.6053
0.5112
-1.2235
-0.6491
1.1745
-0.9625
-1.5578
-2.3018
-1.4217
-1.1351
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03919EDF00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
31.2767
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.43
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 16153429441254170285
10618630 7 9799695891650278914
10980938 120 18187081754358389868
11543360 7 18187641427473602707
11715629 250 18113607993496481140
11769659 78 10879995743990082477
12173636 292 18341891896480309519
12251169 10 11458431249569070218
12670546 177 18201143430214999079
13760787 5 18131630071760929027
14115302 16 18131070428974789974
14252887 29 8862941701943383812
14289901 80 16588032294458774075
14897335 6 18412542150057810322
15239154 128 18259702281222773549
15536298 74 18342176674413471048
15775835 57 18335424603503615012
16945 1 17703496736600665315
17802600 8 18410571748027475320
18186145 218 18334858294521810178
19026448 4 17313386678139424899
200 152 17346599651681093586
20279233 1 13902188171139112054
20281407 28 13398633857003316625
20645476 183 18408036312331128495
20645477 56 18337670939934198952
20645477 70 18130793347834175366
21119208 17 18411702058712847646
22485316 2 9295285032434646543
22854114 111 18187081741552752322
231179 274 17968088690359233790
23402539 116 17632010845527366096
23402655 69 18342459236038058684
23557571 272 17844813792211768270
23559900 14 18060415825128252722
2748010 2 17771323543001974227
3060560 45 18337108965339865278
3545911 37 18411984702126228650
474 4 17968379073583620812
4990 188 17131836456063465535
5104073 3 18413389843041557883
537710 114 18343023315172408929
633830 44 18130508543977845511
7364860 26 18272369746650600442
9882013 296 11891336447744961510
9981440 41 17762051443561196648
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
302.99
8.45
1.62
1.07
0.58
0.06
0.11
1.37
1.59
-0.88
0.21
0.19
0.32
0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
624.996
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
174.7
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
2
24
6
16
26
30
22
15
13
19
4
5
7
29
21
3
8
9
17
14
11
10
18
12
20
1
27
23
25
28
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.34
10 -0.15
12 -0.15
13 -0.15
14 0.82
15 0.66
2 -0.34
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.65
30 0.5
4 -0.57
5 0.14
6 0.06
7 -0.14
8 -0.14
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 7 8 9 10 12 13 rings
16
1
1
0
0
0
0
0
1
1