5863051
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
16
8
8
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
3
-1
9
1
1
1
2
3
4
5
5
5
6
6
7
7
8
8
9
10
10
10
11
12
13
13
15
15
16
17
18
18
19
21
21
22
22
23
23
24
18
20
14
9
9
7
11
26
12
14
20
29
19
20
16
11
12
13
14
15
16
25
17
27
17
28
19
21
22
23
30
24
31
24
32
33
1
1
2
1
2
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
2
2
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
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25
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27
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29
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31
32
33
2.6564
-1.6512
-3.932
-1.9195
-0.1324
-3.3355
0.6024
2.455
-2.9793
-2.1787
-1.373
-3.3857
-2.0666
-2.1015
-4.4884
-3.1139
-4.3264
3.9771
3.6858
1.8367
5.1838
4.6376
6.1085
5.8409
-1.1513
0.2697
-5.39
-5.136
0.2
5.3994
4.4387
7.0486
6.5719
-1.083
3.9741
-3.6756
-3.4053
1.6599
2.5006
0.5923
0.953
-2.9773
0.5813
1.601
1.2101
-0.842
2.8465
0.3201
-1.5682
-1.0075
-0.7659
0.3669
0.2755
-1.4692
0.8092
-1.0103
0.1138
-1.2465
2.5799
0.757
-1.6577
0.0457
-2.3477
1.6862
-1.5403
0.4559
1.506
0.1732
-0.4179
0.435
0.9442
-0.4763
1.355
-0.0644
-0.0434
0.1199
0.4136
-0.4314
0.2409
0.0362
-0.86
-0.1726
-0.7227
0.4437
-0.3222
0.8719
0.2983
-1.2668
-0.6434
-1.4169
0.6525
1.0927
-1.27
-1.0377
2.1116
0.8986
-1.8762
-0.7717
-2.1443
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0059768B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
57.4414
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
67.873
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10595046 47 18334862719108343068
10616163 171 18411134719002500738
107951 10 18127130771517394965
12107183 9 17541936491016969234
12553582 1 18337664325943182179
12788726 201 18336542729377143105
12821665 9 18336554931891446852
12969540 114 15213300841877217178
13785724 45 17832148599814509171
13941206 138 18041278772905974675
14114206 34 18264183916445447471
14251740 79 18410016524309120562
14251757 5 18410575076141820187
14289585 56 16951407607822369678
14363568 33 17615705358649776323
14790565 3 18195807376238622753
14866123 147 18342742906228244051
15250474 111 18262228924942925858
15463212 79 18041559139848850088
16752209 62 18339630162096201283
16994733 274 14418671685809683159
17870717 6 18271811193962604829
19958102 18 18265043631274504374
20511986 3 17895740817336956144
20693207 138 18130495396998953048
20871999 31 18411699863668165320
21307412 95 18271236223234999375
22393880 68 18410012126852978496
22849339 104 18340774762454369439
23379529 103 18271532017126272054
23559900 14 18341601655265000736
238078 22 18411420643697004121
25122255 55 17631744751366996686
3117164 225 10015047308941014012
44062 13 18342457045167206222
474144 1 17751620096900781274
508706 21 18200603496796541046
5326457 24 18262797351164148746
574716 61 17748829643826172180
6823239 73 18200864158720106680
9862886 166 18342737421249265994
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
455.25
12.87
3.59
1.14
14.99
0.69
-0.06
3.97
5.16
-6.02
-0.09
1.06
-0.02
-0.81
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1011.336
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
245.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
21
11
27
22
16
20
25
33
18
30
12
29
23
19
26
31
28
32
17
6
9
24
8
13
10
14
7
4
5
2
3
15
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
33
1 -0.08
10 0.01
11 0.11
12 0.42
13 -0.15
14 0.77
15 -0.14
16 0.2
17 -0.15
18 0.04
19 0.23
2 -0.57
20 0.46
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.4
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.5
6 -0.66
7 -0.48
8 -0.57
9 0.84
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
13
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
3 7 8 20 cation
5 1 8 18 19 20 rings
5 6 10 11 12 14 rings
6 10 12 13 15 16 17 rings
6 18 19 21 22 23 24 rings
24
0
0
0
0
0
0
0
1
9