2063847
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
6
6
7
7
7
8
9
10
10
10
11
2
22
11
4
5
6
10
12
13
8
14
9
15
8
9
11
16
17
18
19
20
21
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
-1
1
11
7
21
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
-4.4972
-3.187
1.8376
3.3157
1.2766
1.0162
-0.9267
-0.1055
-0.366
4.0041
-2.3679
3.7369
3.5486
1.906
1.4413
-0.5277
-0.9811
3.637
5.0847
3.8277
-2.7598
-5.0022
-0.1253
-0.5908
-0.0126
-0.1652
1.2575
-1.1401
0.273
1.4004
-0.9972
-0.3215
0.4218
0.7016
-1.0334
2.1435
-2.1351
2.3966
-1.893
-1.2062
-0.4306
0.5516
1.4505
-0.9559
-0.228
-0.0889
0.2794
0.4091
0.1456
0.2911
0.0352
0.0235
0.169
-0.9442
-0.0918
0.9337
1.0383
0.1331
0.3928
-0.0804
0.1809
-1.4755
-0.8079
-1.5815
-0.1947
-0.2119
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
001F7DE700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
22.1371
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18131351920651049079
11062470 55 14129059214022876495
11206711 2 18334572395771223388
12032990 46 18412549816205246418
13690532 89 18408884014695269042
14325111 11 18410290315467746208
14911166 2 18408326596585742142
14993402 34 18113343015795057564
16945 1 18408037403478921576
19026448 4 16486970670222470960
19026448 5 15864064356175539304
193761 8 17688872355556110104
20201158 50 18334012783212969835
21293036 1 18334298669189431292
23402539 116 18271516533726374366
23402655 69 18265034866006083877
2748010 2 18120374521361311514
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
215.52
6.47
1.22
0.73
2.6
0.19
0.06
-1.05
1.36
-0.1
-0.07
-0.42
-0.03
0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
439.36
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
126.3
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.34
11 0.3
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.51
21 0.06
22 0.4
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 0.09
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 anion
1 10 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings
11
0
0
0
1
0
1
0
1
2