54664396
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8
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36
1
1
9
5
8
13
37
1
1
10
8
14
11
38
2
1
11
5
16
10
39
2
1
29
20
60
33
64
35
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10
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0.3726
-1.3223
4.9195
-0.0898
-0.3042
2.9629
-3.0339
0.8666
0.8776
-0.0703
-1.11
2.3144
2.1808
-0.6687
-1.0643
-1.8246
2.6003
4.2192
-1.9549
4.694
3.8925
-3.6339
-3.7884
-5.0684
-5.2244
-5.9031
-1.425
-3.3244
5.9823
-2.2642
-4.1638
-3.6338
6.1457
0.3654
7.4784
0.4603
0.8914
0.4742
-1.7825
2.8073
2.4556
-1.3683
-1.1675
-0.382
-1.6378
2.0198
4.1885
-3.3066
-3.773
-3.6373
-3.0884
-0.0323
-5.7929
-5.2357
-5.064
-5.5294
-6.9
-6.0398
-3.7517
6.8376
-1.925
-5.2322
-4.289
5.2859
1.4489
-0.0617
0.1962
8.2982
7.5034
7.6557
4.4939
-0.2615
2.0859
-3.1831
0.0065
1.2047
1.266
2.0769
0.567
2.1928
1.1239
2.4605
0.1192
3.5849
-0.8844
0.6425
-1.125
1.1145
-1.8096
-0.2923
-1.3211
2.3731
0.8525
2.0389
0.4882
1.6217
-2.9154
-1.5509
-0.503
-3.7626
-2.3983
-3.5041
-1.125
-4.3342
-1.3437
2.6483
0.4183
1.9422
1.4542
2.8317
3.1968
3.6178
3.9233
-1.5202
-0.3296
-1.9963
-2.3519
0.0013
1.6909
3.2468
2.653
5.3727
0.2652
-0.4154
1.2241
2.9066
1.3056
2.4833
-0.6992
-0.0832
-4.6395
-2.2071
-4.1649
-1.5166
-4.395
-5.2559
-4.2376
-0.9346
-0.8654
-2.4152
0.263
1.382
0.0912
-0.5074
-1.0409
-0.7713
1.0149
-1.4049
-1.713
-0.2018
-0.5281
-1.13
-1.1048
-0.0475
-1.9105
0.7094
-0.8522
-0.1892
-1.1246
0.0907
-0.2406
0.2596
2.2
-0.144
1.833
1.0658
-0.4601
-1.0658
0.7006
0.2634
-0.3424
0.3222
1.8726
0.2011
2.5099
-2.2495
-2.8004
0.7207
-1.3226
-2.036
-0.3348
0.789
-0.9608
-2.4923
-2.6655
-1.1178
-0.0664
2.6913
2.9063
0.9225
-0.636
0.3597
2.7427
1.2205
-0.8772
-0.6289
0.7393
1.7308
-1.5871
0.1782
0.8039
-0.3093
0.8824
2.4112
0.0549
-0.2086
1.2789
1.9108
3.4938
2.6437
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421CCC00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
102.7068
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.367
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10930396 42 18197191725417082256
1100329 8 18411990160866339645
12422481 6 18334862675351912274
12633257 1 18341890780195150192
12788726 201 17911823554062345535
13140716 1 18411986849198440014
14068700 675 17985246702745218103
14400156 413 17329135284628616799
14466204 15 18412550924818492319
14866123 147 18409445890901825391
15444296 8 15430319053648757646
15815584 197 18051156726025881229
16112460 7 18334295413942084522
16728300 4 17895753968120615577
18603816 31 17167863062765368562
19246450 95 18120085079189300824
21033648 29 18127973001355702856
21703447 108 17766845305014432049
22122407 14 16271913940161871106
23559900 14 17630634274133429950
24893992 56 18124321769462035331
3178227 256 18267888167684631977
392239 28 18408597059677820994
46194498 28 12829505735678573378
5104073 3 18340476868429446896
56633871 153 18263640672076689114
9896288 288 17977665299868707200
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
681.86
12.96
4.95
1.78
15.06
1.78
-0.65
0.74
-9.65
-3.38
0.22
0.67
0.06
-2.46
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1470.794
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
375.6
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
7
29
21
30
28
34
4
20
18
17
33
14
24
27
22
5
16
19
13
31
9
6
15
25
3
32
11
23
26
10
8
2
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
39
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.41
16 0.57
17 -0.15
18 0.62
19 -0.14
2 -0.57
20 0.01
21 -0.15
22 0.3
23 0.3
27 0.08
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.29
34 0.28
35 0.14
4 -0.36
46 0.15
47 0.15
5 -0.81
52 0.4
59 0.15
6 -0.47
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.66
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 5 cation
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 19 27 28 30 31 32 rings
6 6 13 17 18 20 21 rings
6 7 22 23 24 25 26 rings
35
4
4
0
1
1
0
0
1
1