6335986
1
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45
16
16
8
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8
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1
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1
1
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1
1
1
1
1
1
1
1
1
1
2
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28
14
19
26
27
16
20
25
21
36
21
22
11
28
14
16
17
15
22
33
23
24
27
27
41
42
15
29
16
30
18
21
19
20
31
32
34
35
23
24
26
37
38
39
40
43
44
45
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
14
1
9
15
29
1
1
15
10
14
16
30
1
1
11
-1
8
23
24
22
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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45
-1.323
3.2214
-0.764
-5.862
-4.4436
-3.0468
2.2471
3.8078
-1.9533
0.9974
4.1395
4.5667
5.4482
-1.531
-0.2577
-0.9878
-3.0261
-3.6115
-3.0709
-4.853
-3.4828
2.1135
3.2857
3.4888
-7.0618
2.6436
4.5296
4.786
-2.1742
-0.1142
-3.6806
-3.134
1.0691
-4.6155
-5.2254
-4.7789
-7.7964
-7.4639
-6.8785
1.7453
6.2364
5.3822
4.7928
4.5332
5.7759
0.8122
-3.3478
0.6863
-0.306
-0.034
-1.8312
1.5308
2.6599
0.7575
1.3144
1.2998
-1.4199
-3.5842
1.7012
1.9024
1.0407
-0.0646
-0.2776
0.2915
-1.1099
-0.763
1.1942
0.5604
-0.8919
-1.0402
-1.7477
-2.7247
3.3914
2.5877
2.9421
1.1478
-0.4659
0.9788
-1.9456
-1.5381
-0.4652
-0.367
-1.4156
-1.87
-1.5502
-3.2577
-4.5864
3.0835
4.4536
3.2435
-2.055
0.431
2.5585
-1.5973
2.2047
1.9831
1.8634
-0.5742
0.5235
-0.1118
-0.6469
-0.6441
-1.0033
-0.4953
0.3553
1.4247
0.3927
-0.8099
-2.1198
-1.0235
1.6035
0.6979
-0.0054
0.0082
-1.8228
0.6479
-0.4883
-1.2967
-0.5487
0.6727
-2.4279
-2.9084
-1.0695
-1.6936
-0.0871
3.0194
-2.2727
-0.8769
-2.5121
1.2157
-1.5527
-0.8595
-2.3469
-1.2441
-0.854
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0060ADF200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.1533
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.288
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 14261363435482282311
10498660 4 15647060339055219878
11135926 11 18338528555131149804
12596602 18 16630522942799953586
12633257 1 17346326963822426715
12788726 201 17489595575342444697
13533116 47 18272925051213808983
13911987 19 18046642367247614628
14790565 3 16589962981781572285
15475509 8 17895467026347083901
15537594 2 17988658414184869712
17349148 13 16486972942819684149
19319366 153 18128532850943603628
20645477 70 18336254700248676788
20693207 138 17894925000899035582
21033650 10 16008754563205655044
21344244 181 18260822709938062275
22849339 104 16950568800793921723
235170 7 17749110014896034660
23557571 272 16878234154835818644
23559900 14 17894636954501068956
23598288 3 17559956506953868704
2838139 119 8142090857655683315
345986 75 17203603792132860251
34797466 226 17822562898212328413
46194498 28 18114170943724410956
58260988 647 18411978053791583391
59682541 52 18339343250429365981
70251023 43 18339917113245813362
7970288 3 17987512620095793486
960060 61 18410287034302623237
9709674 26 18260831462584928464
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
523.8
13.46
3.46
2.14
7.48
0.97
0.56
6.78
-6.74
-7.9
-0.78
2.71
-0.11
0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1085.172
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
302.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
5
30
23
8
28
21
13
22
26
38
34
27
29
33
37
17
16
25
19
12
15
32
10
9
18
6
36
14
11
24
2
4
35
31
20
3
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
33
1 -0.45
10 -0.65
11 -0.51
12 -0.57
13 -0.88
14 0.44
15 0.28
16 0.58
17 0.12
18 -0.28
19 0.37
2 -0.08
20 0.42
21 0.71
22 0.63
23 0.54
24 0.14
25 0.28
26 -0.11
27 0.46
28 0.28
3 -0.57
33 0.37
36 0.5
4 -0.56
40 0.15
41 0.4
42 0.4
5 -0.65
6 -0.57
7 -0.57
8 -0.22
9 -0.39
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 10 donor
1 11 acceptor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 12 13 27 cation
3 5 6 21 anion
4 9 14 15 16 rings
5 2 12 24 26 27 rings
6 1 9 14 17 18 19 rings
28
2
2
0
1
1
0
0
1
4