4031878
1
2
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8
9
10
11
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18
19
20
21
22
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27
28
29
9
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
2
3
3
3
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5
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16
10
8
10
20
6
9
11
28
29
7
10
11
12
9
13
14
15
16
21
17
22
18
23
19
24
19
18
25
26
27
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
2
2
1
2
1
1
1
1
1
2
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
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9
10
11
12
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29
-4.3643
-0.345
1.8073
0.6987
-1.4706
-0.0931
-1.5526
2.6537
2.0861
0.436
-2.1944
-2.2839
4.0385
2.9312
-3.5709
-3.6603
4.8701
4.3174
-4.3038
2.2211
-1.7936
4.4761
2.5148
-4.0852
5.9484
4.9657
-5.3755
-1.9546
-0.4716
-0.9921
2.45
1.6613
-0.8417
0.5364
0.1696
-0.0362
0.5723
-0.669
1.5457
0.1473
-0.4208
0.7334
-1.7636
-0.0541
-0.6222
-0.3647
-1.6125
-0.439
2.5604
-0.5664
1.7022
-2.7421
0.0851
-0.2492
-2.4683
-0.5961
0.6639
0.6836
-2.0049
-0.6783
-0.4604
0.1423
2.4674
-0.0468
0.0947
-0.2382
0.0477
-0.4181
1.3184
-1.0282
-0.3165
0.2569
1.4197
-0.9269
-0.1059
0.1799
0.297
-0.689
-1.9872
-0.5415
0.4834
2.3672
-0.1654
0.3442
0.3753
3.3465
2.4228
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003D858600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.5706
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.627
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10062212 137 18060705004943813971
11370993 70 15357697487560290378
11471102 20 18260830423403088564
11578080 2 17843936257199956137
12236239 1 18131637794149050515
12363563 72 18114187397770274034
12553582 1 18408612448313579334
12633257 1 16343712023232444995
13134695 92 18335139825312419276
13140716 1 18118970428391993720
13296909 8 17346037766610562721
13544653 18 18259988145740294374
13760787 5 18334863826835190148
14289901 80 16558760009298637066
14386348 63 17530972392502559762
15375358 24 17603585248787188192
15375462 189 18344150284773872248
16945 1 18261683644500245100
17357779 13 18040992929899446972
17862501 102 17775286066643544874
1813 80 18340223902939193148
18186145 218 16877941624845071909
200 152 18410853252520246411
20279233 1 17313108553121160610
20645477 70 18186524310769586202
21267235 1 18336274461773338470
221357 26 18114165442314384045
22646028 1 18131068238124653198
22646028 28 18272651246574045686
23175994 123 17749116590612570045
23402539 116 18409728434945240338
23559900 14 16515680014525834946
26918003 58 17675926495429445194
2871803 45 18113616747178030218
5104073 3 18191299391496388840
573450 72 17489590052046156995
602551 16 15984817181477646222
77492 1 18059864990702358929
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
362.92
9.26
1.62
1.38
1.75
0.58
0.38
-3.35
-1.07
1.27
-0.25
-2.11
-0.09
-0.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
807.667
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
192.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
5
4
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.19
10 0.63
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.55
4 -0.63
5 -0.9
6 0.36
7 0.09
8 0.12
9 0.18
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
2012.02.08
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 6 8 9 10 rings
6 7 11 12 15 16 19 rings
6 8 9 13 14 17 18 rings
19
0
0
0
0
0
0
0
1
6