53377418
1
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34
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36
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38
17
16
8
8
7
7
7
6
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
2
2
3
4
5
5
5
6
6
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23
26
13
22
11
13
27
9
12
10
22
30
9
10
14
13
15
12
16
17
18
28
19
29
20
31
21
32
19
33
34
21
35
36
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24
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37
26
38
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
2
1
2
5
10
1
2
3
4
5
6
7
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38
2.8367
2.0588
-2.3989
3.6313
-3.1349
-1.388
1.3853
-0.7143
-1.4972
0.6785
-3.0253
-2.1419
-2.3928
-1.3985
1.3871
-3.7806
-2.0203
-0.6899
0.7029
-3.6506
-2.7708
2.7726
3.2271
4.5125
4.5388
3.2724
-3.7631
-2.484
2.4621
0.8207
-4.466
-1.3397
-1.2227
1.2532
-4.2334
-2.6693
5.3971
5.4447
-4.6547
-1.8114
1.7438
1.696
-0.2927
0.0459
1.0149
2.2382
0.9971
2.215
-1.3045
-1.1264
0.865
3.4481
3.4017
-2.4723
-2.1441
4.6348
4.6118
-3.4792
-3.3159
0.8288
-0.5755
-1.0698
-2.4818
-3.0129
-0.4324
3.4822
3.4747
0.1785
-2.6077
-2.0301
5.5767
5.5366
-4.3913
-4.1009
-0.455
-3.0725
0.6214
0.2669
2.1307
-0.2297
1.3483
-0.8178
-0.0935
-0.1397
0.0591
-0.2107
0.3912
-0.6733
1.2806
-0.2562
-0.3981
0.5162
-1.6248
-0.4435
-0.5145
-0.4384
-1.5077
-0.109
0.0674
0.0965
0.2852
0.3932
2.1343
-0.2098
-0.471
0.0314
1.3484
-2.465
-0.536
-0.6624
-0.3491
-2.2516
-0.012
0.3375
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E798A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
73.3223
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.703
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10721379 63 16189401283181958375
107951 10 16741729494152573568
11014199 57 18410855456255869822
11552529 35 18130504150305410362
12107183 9 18340782515629740723
12156800 1 14892048635102715902
12553582 1 18409450327534041756
12788726 201 18116984486368226259
13004483 165 18337946805741688785
13140716 1 18341049631992716704
13402501 40 16322870441179060558
13785724 45 18340787987012523639
138480 1 15024425196574811734
13911987 19 17682131202970702884
14251757 5 17764605222283123686
14279260 333 16814906387530455946
14790565 3 10338435149279643175
14844126 61 18046898287015037002
15230672 131 17184761191313640782
16719943 64 17040912067443919330
16728300 4 17175180093647109459
17859628 97 16968008940268191418
19930381 70 18192148415408508130
20028762 73 17695348470896972644
20775438 99 17691071172759150189
20775530 9 18411412934241543114
21133410 171 17396923168929454618
21133410 52 17765411534105987054
21421861 104 17981913018149933579
23728640 28 17833259831552382768
238918 7 17188409370023143071
3383291 50 17615958920581191755
3882209 13 17832097789628561378
463206 1 18262240044143769642
5265222 85 17257941391027888326
5309563 4 18409448132642989630
7097593 13 18342187699283517505
9981440 41 17184463218633082177
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
514.11
7.62
7.16
1.18
10.6
1.59
0.18
-6
1.69
-4.25
-1.85
-1.1
-0.58
-1.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1119.097
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
278.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
20
29
30
16
21
8
27
7
22
14
11
24
15
19
6
28
13
25
12
4
17
5
23
18
26
2
9
10
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
38
1 -0.12
10 0.12
11 0.12
12 0.18
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.71
23 -0.05
24 -0.15
25 -0.15
26 0.16
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.55
6 -0.63
7 -0.55
8 0.09
9 0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 2 23 24 25 26 rings
6 11 12 16 17 20 21 rings
6 5 6 9 11 12 13 rings
6 8 10 14 15 18 19 rings
26
0
0
0
0
0
0
0
1
10