4848549
1
2
3
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5
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8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
29
30
16
8
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
1
1
2
3
3
3
4
4
4
5
5
6
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11
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19
10
8
8
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7
10
20
9
19
7
8
12
13
11
16
17
14
21
15
22
15
23
24
18
25
26
27
28
19
29
30
2
2
1
1
1
1
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
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10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
29
30
-0.8571
0.0996
-0.3976
1.4291
-2.3894
1.9095
2.3493
0.4616
-1.8089
0.0618
-2.4661
2.839
3.715
4.2036
4.6413
-3.8271
-1.7805
-4.4701
-3.7131
1.7921
2.523
4.0678
4.9256
5.7035
-4.4007
-2.4711
-0.9759
-1.3689
-5.5301
-4.1671
3.018
-2.042
0.2625
1.7731
-0.1338
-0.5894
0.7241
-0.8666
-0.0308
1.6064
-0.1844
-1.6358
1.0073
-1.3549
-0.0349
-0.4664
-0.0617
-0.5822
-0.4087
2.7212
-2.6728
2.0328
-2.1663
0.1817
-0.5984
-0.2399
-0.7985
0.9432
-0.8012
-0.4886
-0.2572
-0.185
-0.1675
-0.0091
-1.4106
-0.1015
-0.0055
-0.1715
-0.1992
-0.1198
1.0052
-0.1122
0.0803
-0.0273
0.0696
0.9635
2.3234
-0.2641
-1.4115
0.0367
-0.184
0.1533
-0.0356
0.1357
1.8768
3.1552
2.4133
2.4581
-0.3209
-2.3937
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0049FBA500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.7719
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.548
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18260275131434508450
11471102 20 18409728486975334990
12236239 1 17775568658775917719
12500047 106 16153421761810642219
12553582 1 18412268354535437412
13140716 1 18122621914992303352
13544653 18 18334579027269027156
13862211 1 18411130330020658454
13965767 371 16624383132584207489
14386348 63 17967818262022668730
15196674 1 18411135793092140108
15309172 13 18341898493328887086
15375358 24 17967530198834995408
15848702 151 17774730766143104630
16945 1 18410296943145641836
17357779 13 18335129882484046285
17862501 102 17561365084327687082
1813 80 18271824405387788508
200 152 18272646853202095535
20279233 1 17821450166179388162
20645477 70 18334854996440932358
21267235 1 18411706465618487662
221490 88 18047752882269852943
23175994 123 18186242840087940477
23184049 59 18341336664219134934
2334 1 17690279730830274356
23402539 116 18343014484624579390
23493267 7 17313095328616266585
23558518 356 17970636181750173536
23559900 14 16950279577463905202
26918003 58 17967812751864393066
2748010 2 18267300920557618428
2871803 45 18334573508494507982
3286 77 18188781690041019179
474 4 17700682128573105600
5104073 3 18267576906866526456
77492 1 17703795855329161165
81228 2 17970640592502511301
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
374.05
8.21
2.07
1.22
1.91
1.47
0.47
-2.62
-0.36
0.63
-0.22
-1.49
-0.14
0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
813.762
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
205.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.38
10 0.5
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.16
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.24
30 0.15
4 -0.55
5 -0.62
6 0.09
7 0.12
8 0.54
9 0.43
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 3 4 6 7 8 10 rings
6 5 9 11 16 18 19 rings
6 6 7 12 13 14 15 rings
19
0
0
0
0
0
0
0
1
3