53384794
1
2
3
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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
34
35
16
8
8
7
7
6
6
6
6
6
6
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
2
2
3
3
4
4
5
6
6
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8
8
9
9
9
10
10
11
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12
13
14
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15
15
16
17
18
19
19
20
20
21
21
22
15
17
6
9
7
10
16
17
23
7
11
12
11
13
14
10
24
25
26
27
28
13
29
30
18
31
16
19
20
18
23
21
32
22
33
22
34
35
1
1
1
1
1
1
1
2
3
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
2
1
1
1
1
1
1
2
1
1
14
8
31
18
17
23
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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20
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35
-2.5607
2.7161
4.3352
-1.5682
-2.8832
2.5176
3.3094
1.226
3.9973
4.2633
1.4658
3.0776
2.0341
0.1351
-2.7846
-2.182
-1.7053
-1.1861
-3.4459
-2.2449
-3.4936
-2.9016
-2.1215
3.9932
4.7599
3.4778
5.2205
0.8576
3.6964
1.8595
0.4533
-3.9103
-1.7856
-4.0005
-2.9487
-0.3993
1.0571
0.9944
-0.1657
-4.3017
0.1514
0.1139
-1.712
1.6859
2.1297
-0.7521
-0.8552
-1.7667
-2.6603
1.1064
1.0418
-0.9911
-2.3716
2.2614
2.1748
3.3686
3.328
-3.4379
2.5495
0.9806
2.8017
2.6567
-0.7116
-0.8992
-2.5123
-3.7024
2.3004
2.154
4.2728
4.1989
-1.3805
-1.6403
0.7439
0.9886
-0.4012
-0.6312
0.5192
0.1983
-1.5484
-0.123
-0.7852
1.4957
1.3344
0.0361
-0.5706
0.6894
-0.0227
-0.0796
-1.018
1.5293
-0.1672
1.0903
-0.2571
-2.2208
-1.9012
0.2443
-0.0613
-1.6862
2.3878
2.1066
0.0185
-1.9986
2.5135
-0.4942
1.7383
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E965A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.4208
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.712
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18268710691579189994
10670039 82 18049174559959290692
10871710 139 18044952400019795357
10937287 8 18267870492939406617
11477941 20 17624704844496948460
11582403 64 15795631723753163807
11640471 11 18337667520981995128
11725454 13 16373803299048632661
12107183 9 18191289504466037546
12156800 1 11367675407854184513
12173636 292 18340768152763087423
12788726 201 18337382863814943531
13134695 92 17321828551970772258
13583140 156 17241325746874978547
13965767 371 18043526123396843092
14739800 52 18126538319840020792
15961568 22 17333085829327336752
19311894 1 18267607791686798988
19319366 153 18051663609682150879
20510252 161 18266176330125586698
20567600 299 17257361951782965997
20600515 1 17410239590729098623
20715895 44 17758379787304386837
20739085 24 17544473059641716162
21475661 188 17174336785535698157
21860390 5 17260749543218709277
21864079 5 18338521841538096928
22749437 52 18338511924347957664
22907989 373 18340200916195005999
235170 7 15050862249142836849
23557571 272 18197780105629145718
23558518 356 18336821979756999171
350125 39 18267600026048551019
469060 322 18048332320423246411
474 4 17978506438942641905
5048184 11 18409453552954838916
7164475 11 18338233894367762550
7808743 9 18411706516899742840
9981440 41 18340192038334491026
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
455.48
7.95
4.68
1.45
4.52
2.63
0
-6.98
0.52
-4.61
0.04
0.38
-0.56
-1.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1000.614
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
246.4
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
18
15
8
14
12
6
21
20
10
16
3
19
13
11
17
7
4
2
5
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.08
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.04
16 0.23
17 0.33
18 0.11
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.49
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.56
6 0.08
7 0.08
8 0.03
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 15 16 17 rings
6 15 16 19 20 21 22 rings
6 2 3 6 7 9 10 rings
6 6 7 8 11 12 13 rings
23
0
0
0
1
1
0
0
1
1