60187253
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31
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1
9
10
11
14
42
1
1
10
1
13
9
43
2
1
12
6
23
24
46
1
1
2
5
10
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-0.0605
1.1303
-2.2627
-4.2668
-2.8492
1.0527
3.8432
-2.4281
0.1201
0.0067
1.3313
0.0878
-1.2385
0.2532
2.628
1.5658
2.6881
3.9606
0.3569
1.5944
4.6597
0.4835
-1.163
0.7292
4.2707
4.5857
1.6634
5.9559
-0.5523
-2.9274
-3.1495
5.8812
6.5542
0.6295
-0.4789
-5.0223
-4.73
-6.0682
-5.4835
-6.8218
-6.5295
-0.7661
0.9031
2.1607
1.656
-0.1874
-1.291
-1.2187
-0.5135
0.2148
1.2193
1.3209
-0.3618
-1.4288
-1.0588
0.959
0.0581
1.6624
4.2572
3.6245
5.286
4.0738
2.5176
6.4866
-1.423
-2.4681
-4.0018
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6.366
7.5599
0.6875
-1.2862
-3.0422
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0.2859
0.2572
2.7262
0.8231
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2.0559
0.7948
1.4771
2.7038
1.3819
2.6886
2.7425
1.3568
3.9192
0.2032
0.82
-1.0797
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1.8869
3.0819
2.0839
-2.2951
-3.0203
0.1468
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2.8353
0.3878
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-1.6954
-1.8138
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2.838
1.2808
2.2045
3.7112
3.6946
0.3968
2.1219
3.9917
4.8461
3.8977
-0.8468
-1.2981
1.3566
1.1495
2.2081
3.7171
3.6374
2.8039
2.4109
1.9837
-3.2396
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1.0817
-2.9001
3.5732
2.8598
3.0932
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2.1523
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2.5998
2.5279
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1.1489
0.5571
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2.0042
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0.82
1.5928
0.2928
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2.194
3.3435
1.0692
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2.9952
3.9591
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3.1972
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1.4636
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2.0567
-0.4981
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-2.0051
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-2.0781
-1.7326
2.3097
0.814
2.6207
1.6389
-1.9378
2.6357
-0.9356
1.3508
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396627500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
133.0686
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.838
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10076449 9 18411710885377108582
10190108 129 18266478528376958169
11578080 2 17699843222954945336
12107698 1 17346885567917719979
12156800 1 17484843400024684692
12166972 35 18340212981053552347
12788726 201 17125340347998838209
131258 38 17986096629306942003
13383661 66 18270413697715498166
13782708 43 18336542737820059718
14068700 675 18341902895912783409
14279260 333 17988081068208467334
14955137 171 18260269680672519741
15238133 3 11743829296815758000
15721738 202 18336267924311114941
23559900 14 18186514437277784199
3737641 26 18264768766310906447
437795 51 18342738567762785108
469060 322 18042701515229446340
50150288 127 17199676160346640577
6823239 73 17894901971522089573
86090 222 18335128839076038147
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
799.47
12.96
4.77
2.74
7.79
0.04
0.97
8.77
-3.05
0.04
1.06
0.58
-2.41
2.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1731.136
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
436.3
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
3
29
12
35
26
36
57
49
31
44
53
25
22
16
47
51
42
13
50
41
17
33
56
37
18
4
54
45
2
23
40
19
38
14
30
7
24
10
28
52
8
15
9
11
46
48
32
55
43
6
5
21
27
39
20
34
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
51
1 -0.56
10 0.28
11 0.3
12 0.3
13 0.3
15 -0.24
16 0.71
17 -0.05
19 0.42
2 -0.57
20 0.05
21 -0.15
22 -0.14
23 0.28
25 0.26
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.3
31 0.78
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 -0.15
4 -0.23
40 -0.15
41 -0.15
5 -0.57
6 -0.66
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.4
74 0.15
75 0.15
76 0.15
77 0.15
78 0.15
8 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 7 cation
5 7 15 17 18 21 rings
6 18 21 26 28 32 33 rings
6 20 22 27 29 34 35 rings
6 36 37 38 39 40 41 rings
41
3
3
0
0
0
0
0
1
1