54645138
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6
13
14
36
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16
37
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14
1
11
17
40
1
1
2
5
10
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-0.1744
-0.4905
4.0535
10.3745
-8.9367
2.6315
-3.3331
4.882
-3.9148
-4.9684
1.4027
-0.5453
1.1169
0.2466
0.6203
-0.962
-0.9365
-2.0979
3.8873
-3.9962
-5.0323
6.2778
-6.0306
7.1281
6.8044
-5.7255
-7.312
8.5047
8.1809
9.0311
-6.7019
-8.2885
-7.9835
10.8449
-8.5572
1.574
-1.3929
2.0091
0.3501
0.6176
0.3201
1.4492
-1.2555
-0.1143
-1.7356
-1.3594
2.5829
-1.8432
-2.4143
-1.2587
-3.6812
4.5738
6.7308
6.2105
-4.7332
-7.5735
9.162
8.5239
-6.3971
-9.2853
11.9347
10.4651
10.6278
-9.4362
-7.772
-8.2819
-0.9992
2.5487
1.2616
0.7055
2.768
-0.0588
-2.4396
-0.1641
-2.9882
-2.2385
0.3716
-1.7731
-0.4918
0.3409
-1.8783
-3.1522
1.2106
-3.0562
0.4295
-1.3261
-1.2163
0.0572
-0.1956
-0.6313
0.9635
1.0767
-0.4718
-0.4134
1.1816
0.4931
2.0728
0.5242
1.7965
1.6458
4.0465
1.4003
-1.2969
-0.5879
-0.0045
0.7478
-2.4369
-2.428
-3.7841
-3.6421
1.1582
0.902
-0.8005
-2.4495
-4.0493
3.0863
-0.7475
-0.8375
-1.3404
1.5329
1.327
-1.4573
-0.9526
1.8988
3.0393
0.3031
1.6901
2.6532
1.3168
4.6957
4.5049
3.9937
0.7361
-0.0831
-1.1777
0.2739
0.0507
0.0779
0.5022
0.4932
-0.5767
-0.8809
-0.5571
-0.4069
-1.7866
0.4553
-1.3887
0.0895
0.0299
1.1069
-0.289
0.918
0.025
0.4372
0.0308
1.3026
-0.4831
0.5143
-0.4459
1.2477
-0.5379
0.3275
0.5215
-0.4388
0.0449
-0.6907
0.5582
-0.8949
-0.9109
-2.4168
-2.4014
1.4054
-2.2825
-0.9252
-0.757
0.5847
0.7769
-0.9301
0.7698
1.9816
1.4438
-0.3406
1.7754
1.19
2.0244
-1.1841
0.8819
-0.824
1.9243
-1.2759
0.9083
-0.8106
-0.5941
-0.4892
-1.7126
0.4886
-0.0526
1.617
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0341D19200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
99.7951
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.953
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10533779 1 18337952265553392885
10674148 151 18113893910439885242
11181472 205 18333456443884091428
11475781 23 18201167580462683030
11497681 19 10951779564159939184
12013929 2 18343023277620119774
12144603 126 18040999570936724916
14394314 77 18260828198066703897
15439362 3 18340207380564969727
15461852 350 17632012056418519943
15890870 6 18408600337128179833
16087824 20 18335700508166835741
18335252 98 11025787692258038992
19302320 297 18186812374495648269
19315958 150 18337677425293163642
21362267 313 18410569575807745680
22149856 69 18334289882820383272
23522609 53 17532389736575166894
4017518 198 17346324838658317302
44389302 135 18335408051919047394
4756326 101 17561070406890397928
54039377 194 9871459929564669689
58260988 521 12685093678750789251
59521270 166 18409449198437924950
6009941 240 17676489483642401435
636775 8 8862941684399608921
6371380 46 18271239525642596690
6691757 9 18271816752004396227
99344 41 18411138034944002646
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
666.03
35.28
3.38
1.1
44.57
0.03
0.12
-28.08
-3.11
-9.02
-0.28
0.87
0.31
-1.78
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1414.189
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
370.3
Conformer
RMSD
7
2011.09.13
1.2
Diverse Conformer
ID List
6
2012.02.08
1
16
4
11
23
24
3
9
20
18
7
19
14
22
6
17
8
2
5
13
15
21
12
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
44
1 -0.56
10 -0.23
11 0.3
12 0.28
14 0.28
17 0.28
18 0.26
19 0.69
2 -0.68
20 -0.3
21 0.17
22 0.12
23 0.05
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 -0.15
32 -0.15
33 0.08
34 0.28
35 0.28
4 -0.36
47 0.37
5 -0.36
50 0.4
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
7 0.31
8 -0.55
9 -0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 7 9 10 20 21 rings
6 1 11 12 13 14 15 rings
6 22 24 25 28 29 30 rings
6 23 26 27 31 32 33 rings
35
3
3
0
0
0
0
0
1
3