54664533
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34
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10
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-3.7632
-2.2327
1.5705
5.1411
-3.3052
-0.2649
-3.2294
-2.5745
-2.2725
-3.1615
-3.645
-1.2134
-0.8467
-4.2889
-2.9554
-2.6653
-0.1615
1.0448
-2.8726
-1.1516
-1.4418
1.821
1.2074
3.2144
3.5215
4.2268
4.841
5.5462
5.8534
4.0578
-3.2888
-2.3296
-2.3702
-4.7262
-1.1007
-0.9848
-3.0573
-5.0937
-4.71
-2.9682
-0.5956
-3.8616
-0.5058
-2.988
-3.6673
-0.7617
-1.3962
-0.8513
1.7153
-4.4976
2.6978
4.0092
6.3348
6.8831
4.4779
3.5883
3.3336
-1.0348
0.6555
-1.5541
1.9647
-1.6326
-1.9188
1.8981
-2.2162
-2.405
-0.7943
-0.4752
-2.3572
-1.9352
-0.7178
0.7323
3.203
-1.5414
-1.5404
4.3213
3.3441
4.7924
-1.098
-1.1119
-0.6336
0.4591
-1.2868
0.8986
-0.8472
0.2453
2.586
-2.9621
-3.4635
-0.1008
-0.3027
-1.7649
-3.4043
-1.3851
-1.4229
0.2917
3.4947
-1.5398
1.8442
3.2431
3.9733
5.0379
2.7076
5.5234
5.1585
-0.79
-0.9769
0.9383
-2.144
-1.3565
0.5827
3.4128
1.9001
3.0221
3.1719
-2.1057
1.7949
1.2884
-1.3791
0.436
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0.7799
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0.8697
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1.4593
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1.8949
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0.6837
0.2353
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-1.7352
-0.4218
0.3891
-1.1248
0.4971
-1.0169
-0.2058
1.9787
1.1485
-0.9885
1.1866
-0.6004
2.3723
1.6886
-2.3341
1.6607
1.9344
-1.8208
-2.8858
0.3769
-1.4213
1.2688
0.0115
0.2586
-0.9141
0.7445
-2.6399
3.8065
0.9089
-1.7575
-1.5631
-0.1255
2.5609
2.6921
1.2823
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D5500000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
97.0417
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.54
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18118679925473005067
11221954 11 18051972524492238749
11595378 159 17968366905951691056
12422481 6 18269574847610406825
12596602 18 16443632410497291780
12788726 201 18335411315112177941
13402501 40 18342736299730428629
13583140 156 18271529788344466830
14251757 17 18272928311252385264
14251764 38 18410570708772574996
14279260 333 17626665999937143222
14363568 33 17471025038656026968
14739800 52 18264465365884287506
15484559 13 14319959425430962480
15961568 22 18051401062135786708
16067690 210 18116131411685768584
17974551 9 17607812694570480219
19315092 285 14782692549051044993
20764821 26 17693074676430131644
21033648 144 18059291067413529566
21033648 29 18261108595212494394
21859007 373 18201706337999533560
25019877 29 17131286752480854207
392239 28 18041857180751811145
460360 51 18119539739050114146
4616759 239 16734679800291689128
469060 322 17241065239970960473
497634 4 17417532526759620991
5081480 168 16771293305077513324
508706 21 18412258420228966232
7288768 16 17898015620884949157
7808743 9 18196650696665268829
9981440 41 18264199206745480459
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
578.97
10.73
4.71
2.04
14.35
7.41
0.87
2.49
1.91
-4.49
0.17
-1.06
-0.66
2.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1264.707
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
316.5
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
3
31
11
10
41
24
29
30
18
34
5
26
7
40
20
38
17
27
9
25
16
32
33
6
4
14
21
35
2
37
36
22
23
1
39
13
19
28
8
12
15
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.57
16 0.22
17 -0.15
18 0.62
2 -0.57
22 -0.01
23 -0.15
24 0.03
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.57
30 0.28
37 0.36
4 -0.36
41 0.15
42 0.37
49 0.15
5 -0.9
50 0.4
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.47
7 -0.65
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 7 donor
4 16 19 20 21 rings
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 24 25 26 27 28 29 rings
6 6 13 17 18 22 23 rings
30
4
4
0
0
0
0
0
1
2