6411985
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34
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40
8
14
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26
29
47
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31
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1
10
1
13
16
31
3
1
2
5
10
1
2
3
4
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-2.746
0.2605
5.2233
-2.7984
-2.7876
0.496
-2.5243
-2.5689
4.9685
-1.3035
-2.5938
-2.714
-1.1877
-2.6086
-2.736
-0.0898
-2.4901
-2.7351
-2.6958
0.0303
1.6306
-2.5102
-2.6312
2.0699
2.2766
3.8503
3.188
3.3946
5.568
6.7643
-1.4558
-1.1067
-2.0859
-2.8924
-2.3953
-2.829
0.0472
0.9639
0.0049
0.078
-2.4305
-2.6448
1.5596
1.9881
3.4804
3.9022
5.3951
6.4617
7.19
7.5237
-3.3267
-3.4797
2.3878
1.3454
-0.9319
-2.1079
0.3374
-0.9757
0.9822
-3.7178
2.4445
2.6047
-5.2383
1.0484
0.3985
-3.107
3.5929
3.8631
-1.5424
-5.6331
-1.3241
4.8565
4.9872
-0.37
-1.5281
0.2098
0.4027
-0.7556
1.9897
2.5873
-3.2735
-5.7288
-5.6343
1.1547
3.5064
3.9672
-6.7177
-5.351
-5.1576
-1.9016
5.7456
5.9787
-0.212
-2.2538
1.13
-0.9158
0.7815
3.0041
3.3863
1.8161
-0.4981
-1.2864
1.2205
1.4935
0.672
0.6028
-1.8514
-1.7521
-0.6553
0.5307
-0.4501
0.9354
0.6892
-0.7011
0.5112
-0.1699
-1.2598
1.5477
-0.5257
1.5171
0.2837
-0.6587
0.7232
1.1861
-0.9241
-0.3408
0.8716
-1.2385
0.1124
-0.5849
1.5205
-0.2894
1.1791
2.4816
-2.3384
2.6235
1.665
1.0207
2.5027
1.507
-1.2786
1.1688
2.1322
-1.6697
1.616
-2.1865
-1.5574
-1.5497
0.0283
-0.7416
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0061D6D100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.9912
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.119
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
100830 39 18338232799821066888
10291535 26 18267024049680431890
10439779 11 17330260676774172224
10670039 82 18341049735520766332
10937287 8 18266458702597195589
11059845 2 18193247769214121920
11434127 23 18341609373890366364
11477941 20 17912077562939781980
12107183 9 18190164695607618538
12156800 1 15543265500901089955
12788726 201 18339908394810407631
13583140 156 17110735471597863617
14713325 29 18267593596793530914
151778 21 17762347911582889137
15419008 47 17770506644886631432
15463212 79 18409443665765491786
15961568 22 17619341452615064472
15968369 153 17624976424143646244
16067690 210 17976798094463342144
18785283 64 17402057699852500161
21315764 21 17402888925832083193
21860390 5 16758029694506112919
22956985 138 16099102932878454018
25019877 29 16914563183386835583
283562 15 18410851067041509759
3418910 222 17613728437482065476
4616759 239 16957020932937247856
469060 322 17750524055627289163
4756261 7 18127157280530560097
508706 21 18270678792092987224
5252454 2 18057326089410178577
550186 7 18200042866636785876
57527358 35 15433365826661068391
6086070 43 16964630154411314661
6201320 77 12569496889349483741
6700243 42 17335105542140325134
7399639 24 18191611686741554331
7808743 9 18411139151814756880
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
579.61
9.84
8.54
1.5
18.5
4.49
0.06
-14.36
0.65
-5.73
-2.2
-0.56
-0.07
-0.54
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1249.918
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
320.3
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
25
12
45
67
23
41
15
20
56
4
63
31
34
14
8
16
33
53
26
58
40
17
9
39
5
64
52
42
46
51
35
61
44
3
62
32
47
50
7
24
38
18
49
37
43
68
48
59
22
28
69
54
36
27
2
11
60
30
66
65
29
55
19
57
6
10
13
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
38
1 -0.33
10 0.29
12 -0.15
14 0.26
15 0.11
16 0.57
17 -0.15
18 -0.15
19 0.72
2 -0.57
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.12
27 -0.15
28 -0.15
29 0.57
3 -0.57
30 0.06
34 0.27
35 0.15
36 0.15
4 0.03
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.37
5 -0.57
6 -0.55
7 -0.26
8 -0.31
9 -0.55
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
1 6 donor
1 9 donor
3 5 8 19 cation
5 4 11 12 14 15 rings
6 11 12 17 18 22 23 rings
6 21 24 25 26 27 28 rings
6 5 7 8 14 15 19 rings
30
1
0
1
0
0
0
0
1
16