11217563
1
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9
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12
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18
19
20
21
22
23
24
25
26
27
14
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
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1
1
1
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1
1
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11
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12
3
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5
6
4
10
7
13
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8
15
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20
12
21
9
22
11
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11
24
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27
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
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2
5
10
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-0.9884
1.2173
-2.2177
0.7581
-1.5321
-0.9429
-2.4115
1.3754
2.6496
2.4581
3.2085
-3.5743
-1.8795
-3.1742
-1.5372
-2.5426
-0.8606
-0.2299
-1.9296
-0.6456
-1.56
0.9321
3.2062
2.8486
4.2002
-3.6525
-4.461
1.0091
0.0071
-0.0644
0.2603
1.1638
2.7128
-1.4289
0.0474
-0.505
-0.5291
-0.8016
-1.8715
-0.1855
0.4699
0.1888
1.5799
1.8273
3.3608
3.1833
2.6451
-2.1058
0.281
-0.7042
-0.7422
-1.2327
-2.8745
-1.2474
-0.0094
-1.1825
0.9161
0.0402
-1.8015
0.7827
0.3197
1.2296
1.1625
-1.208
-0.0756
-0.1738
1.9518
0.9649
-2.2978
-1.8583
-2.3545
0.2643
0.7364
1.8334
0.3157
2.1904
2.0734
-2.1977
-0.1519
-0.5788
-0.1844
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00AB2A9B00000009
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
16.9421
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11471102 22 16487259858944841698
12202030 40 18200318710394724566
12932764 1 17531821125670082748
13294875 104 16256432468060453280
14128692 85 17967253121635835248
14817 1 11083318418083983261
15775835 57 17313961696687294748
15852999 172 17903050266973666159
16945 1 18269002985467834049
17844478 74 17704356554419123584
18186145 218 13045934699189378519
20361792 2 18187930646307970583
20645477 70 17836077150480832039
20653085 51 12179842805794919551
20671657 53 17313377954675770358
20711985 344 18335424530494439281
23419403 2 17832103424735988413
23557571 272 18411136944101242400
3248919 1 18267576902144413828
59915604 170 15502661567142218645
7364860 26 17839186560325244609
81228 2 18341902831567668297
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
260.19
5.04
2.03
1.47
0.81
0.77
-0.37
-3.36
0.03
-2.04
0.26
0.23
0.29
0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
502.79
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
158.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
9
8
20
6
2
4
22
1
15
23
11
16
14
3
12
10
18
21
13
17
5
19
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 0.46
10 0.16
11 -0.15
12 -0.3
2 -0.62
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
4 0.09
5 -0.08
6 -0.08
7 -0.29
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 12 hydrophobe
1 2 acceptor
6 2 4 8 9 10 11 rings
12
0
0
0
0
0
0
0
1
1