221809
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
8
7
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
2
3
3
3
3
4
4
4
5
5
6
6
8
8
8
9
9
10
10
11
11
11
12
12
13
7
5
7
18
4
7
14
15
8
16
17
6
9
10
11
19
20
21
12
22
13
23
24
25
26
13
27
28
2
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
2
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
1.5135
0.3743
2.7724
4.0521
-0.986
-1.9868
1.4945
5.3085
-1.2853
-3.3217
-1.6773
-2.62
-3.6381
2.7557
2.7561
4.0662
4.0651
0.5498
5.3435
6.2013
5.3443
-0.563
-4.1277
-1.1095
-2.589
-1.1067
-2.8683
-4.6774
-1.5609
0.4919
0.4955
-0.3378
0.1013
1.0598
-0.3347
0.5219
-1.2522
0.6546
2.5218
-1.6573
-0.704
1.1441
1.1409
-0.9944
-0.9917
1.493
1.1632
-0.1109
1.1603
-2.0541
1.3836
2.797
3.1296
2.7931
-2.7148
-1.0196
0.0156
-0.0008
-0.0014
-0.0034
-0.0011
0.0012
-0.0027
-0.0025
-0.0037
0.0009
0.004
-0.0042
-0.0018
-0.8861
0.8854
0.8748
-0.8838
-0.0028
-0.8888
-0.0039
0.886
-0.0076
0.0026
-0.8911
0.0069
0.8984
-0.0069
-0.0023
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003627100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
31.0358
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
10608611 8 18341610382785823248
12346645 44 18335137570886767498
12932764 1 17346019113541144046
13024252 1 17603587426641588211
13214271 11 18341893013092750127
13897977 58 18408889550823808532
14144814 61 18337107873937539370
14325111 11 18338517434801145122
15219456 202 18059864908876668470
15669948 3 18412252939460234875
17802600 8 18412541037619355416
18522853 276 18409729577760157340
1986462 14 18412267212052894844
200 152 18412254060805077279
20300324 65 18413107285727514050
20510252 161 18271247106180700657
20645477 56 18338239254233636309
20645477 70 16916514649433045054
20871998 184 18272936029197794439
21267235 1 18337399330524007155
2297311 6 18270976707987780908
2306618 200 18202008698405296545
23402539 116 18410566305802797199
23557571 272 18272658934591918381
23559900 14 18270679749938960478
2748010 2 17977673013486980645
3312278 4 18335139808443467939
4214541 1 18410856517339086500
5104073 3 18411137992089022770
573450 72 18260817169128725714
58051976 378 18413107251694940614
6333449 129 18412823577652665613
77779 3 18411420601163757054
9709674 26 18411987940215715014
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
256.68
8.36
1.84
0.6
10.95
0.62
0
0.14
-0.01
-1.56
0
-0.01
0.01
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
519.019
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
150.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
8
17
14
15
16
5
7
10
3
13
19
18
11
2
9
4
12
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.15
18 0.37
2 -0.55
22 0.15
23 0.15
27 0.15
28 0.15
3 0.06
5 0.12
6 -0.14
7 0.57
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 2 donor
1 8 hydrophobe
6 5 6 9 10 12 13 rings
13
0
0
0
0
0
0
0
1
2