2952
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
8
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
4
-1
9
1
1
1
2
3
4
5
6
6
6
7
7
7
8
9
10
10
10
11
11
12
12
13
13
16
16
17
18
18
19
19
20
21
21
22
23
11
13
14
15
9
9
8
10
15
14
15
27
20
21
14
24
25
12
16
18
19
17
20
17
26
28
22
29
23
30
31
22
23
32
33
1
1
2
2
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
2
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
8
-1
6
20
13
31
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
23
24
25
26
27
28
29
30
31
32
33
0.2282
-6.099
-6.0935
7.4234
6.5543
-4.3812
-6.4762
-3.3246
6.4351
-4.2393
1.2425
2.5676
-0.9235
-5.7019
-5.6951
0.761
-0.6496
3.6854
2.7313
-2.1552
5.1305
4.9669
4.0127
-3.7671
-3.767
1.3352
-7.4897
-1.371
3.5904
1.8854
-2.0167
5.8144
4.102
-0.2543
2.9671
-1.6221
0.3059
2.3264
-0.0162
0.6732
-0.8538
1.078
1.4076
-1.1544
-0.5849
-0.9752
1.8103
-0.4655
-2.4379
-2.3232
-1.4191
0.8004
-0.2624
0.517
-0.8682
1.3513
1.7657
1.766
-3.3535
0.6708
-3.1281
-2.5018
1.4832
0.8313
-1.5489
2.4348
-0.0004
0.001
-0.0002
0.0008
-0.0011
0
0.0001
0.0002
0.0002
-0.0002
-0.0004
0.0001
-0.0002
-0.0002
0
-0.0004
-0.0002
0.0007
-0.0006
0.0002
0.0003
0.0009
-0.0006
-0.9187
0.9181
-0.0004
0.0004
-0.0001
0.0012
-0.0013
0.0002
0.0014
-0.0012
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000B8800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
55.0114
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.907
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18187651284776767473
10411042 1 17762055442276800186
10595046 47 18411696574372244743
12236239 1 18413106147582630415
13167372 99 18410009901643311336
13288520 33 9511460022736575019
13402501 40 18410009931502808693
13631057 29 18271803584378503495
13785724 45 17761206618777872730
14251764 18 18187079564241800946
14556957 393 15482122672903356832
14933364 13 18411703179393220327
15183329 4 17703793608607812577
15196674 1 18410856534334170465
15419008 145 18115856431227116704
15475509 35 15864621740737874826
15961568 22 18335140865074358685
16989713 51 17488732532515640879
18006028 8 11025792111046533598
19611394 137 17897459495787360987
20281389 69 18334011700976098080
20526848 3 18409169913425127492
20554085 129 17774989199427770818
21033648 29 18341040921957335424
21585482 111 18189617142199940805
22224240 67 17894630366227296499
23035841 295 10015868682274824207
23272321 79 18410292510755158127
2838139 119 18341890830996247052
2916195 48 18410855468929248931
293599 30 18411699898281020146
335352 9 18411140256275181022
351380 3 9151173142693272457
3545911 37 18412826919353720562
4073 2 18186807980496106915
4325135 7 18342736351966128391
4340502 62 16443344269773757346
5104073 3 18114467743624514171
59682541 35 18261122898329121595
59682541 52 17417826002523316494
59755656 520 18187358865496204514
636775 72 18268987764732153888
77188 2 17329145771789512818
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
424.06
19.75
2.46
0.58
2.56
0.43
0
12.2
0
1.15
0
-0.02
-0.02
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
932.794
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
230.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
4
7
6
2
8
3
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.28
10 0.36
11 0.09
12 0.05
13 0.05
14 0.57
15 0.69
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.47
21 0.13
22 -0.15
23 -0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.06
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.3
7 -0.49
8 -0.51
9 0.91
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
1 8 acceptor
5 1 11 13 16 17 rings
5 6 7 10 14 15 rings
6 12 18 19 21 22 23 rings
23
0
0
0
1
0
1
0
1
3