69737518
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53
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7
8
9
10
29
1
1
11
5
13
9
36
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
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53
3.7211
-2.9065
4.8506
-5.8947
-2.8235
4.2874
-6.0771
-5.9761
-4.7107
-7.1225
-4.2322
-6.9595
-4.5577
-2.2732
-0.8031
-0.1465
-0.0794
1.2339
1.301
1.9575
4.3142
4.5262
4.5661
4.9904
5.0301
5.2421
4.4554
4.0867
-6.405
-5.1178
-6.878
-4.7652
-3.9826
-6.9889
-8.1285
-4.7637
-6.7487
-7.8941
-4.4729
-3.8022
-2.2216
-0.6767
-0.5721
1.722
1.848
4.4086
5.1821
5.2262
3.9612
5.6034
3.0549
4.7597
4.1752
1.5883
2.4603
-3.4429
-0.5103
0.1467
-1.3716
-1.8058
-1.9255
-1.3781
-0.6968
-0.0591
0.1416
0.0114
1.4085
1.4528
0.3613
2.5859
0.4025
2.6272
1.5355
0.9172
-0.4498
1.8045
-0.9295
1.325
-0.0419
-2.7602
-3.3975
-2.7377
-2.5177
-2.3855
-1.2722
-2.1761
-0.1049
-1.1326
0.7603
1.1954
0.1201
1.05
-0.5419
-0.6668
-0.5262
3.4445
-0.4537
3.5188
2.8742
-1.9671
2.0158
-0.9684
-0.4137
-3.1441
-3.0393
-4.4847
1.4172
0.5305
-0.2563
-1.707
0.3954
0.7169
0.218
-1.2963
0.7811
0.3597
0.158
-0.9136
-1.3458
0.5639
0.7733
1.3418
0.4015
1.538
0.5979
1.1661
-0.1289
-0.3075
-1.1752
-1.5324
-2.4002
-2.5787
0.6831
1.9994
0.6887
-1.6335
-1.7196
1.8716
0.5842
1.2707
0.385
0.6594
-0.6991
-1.487
-1.6912
-1.9204
0.3221
1.6745
-0.0468
1.9957
0.3013
-1.0586
-1.7607
-3.2149
1.5923
-3.5333
2.2594
2.7833
1.9227
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04281C2E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.4865
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.596
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 10591755519942649645
10319926 262 15267071328657677179
10622 236 18119243961705642554
10928967 22 18130788945149753582
11069576 57 18262242093581700014
117089 54 17344653451849852590
1200032 147 10591466370239436370
12422481 6 16271931523563289093
13533116 47 18410291415121792354
13782708 43 17346878966526709141
14347332 77 18342735187655600577
14931854 50 18261970578538969606
15001296 14 17845362409563884879
15183329 4 18408042918454462257
15348495 7 12031786985182805533
15475509 35 15123519073307894204
17134984 74 18262522606036901602
19958102 18 18334282172557709557
20567600 234 9223229654958481073
20691028 202 11891593704192719191
208703 8 18269837511205724670
21304303 94 18113336431710634522
21599406 157 17749105608566038047
21641784 216 16443336542943339637
21703447 108 17988354962040601272
21987483 16 11887368323898989213
23522609 53 18126879094934840905
23559900 14 18337662123036552321
23569914 152 17691373367106171253
25222932 49 18202277005724206364
2748736 6 11097850809365563655
2838139 119 13695858260035307549
3004659 81 17632300107090244157
312425 54 14189573052956014191
329604 57 18410575058909391755
34797466 226 16950285130671632125
397830 11 10879701144163391741
439807 62 18410012104924623799
444735 86 18412831270124021038
5364581 5 10447637042328241535
5372103 7 16952266549911177020
57724786 102 10159688093602346458
5951187 136 14418430909784644758
59682541 52 18186515501475066647
6669772 16 18195804296366828176
960060 61 18334298664984375088
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
553.39
19.4
3.32
2.02
24.6
1.98
-0.92
10.47
-8.87
-4.4
1.32
-2.64
0.18
-1.76
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1176.172
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
309.4
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
15
18
24
22
8
31
10
13
26
12
33
27
21
6
2
23
11
14
30
19
28
17
16
4
9
5
25
32
3
29
34
7
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
35
1 -0.2
11 0.3
12 0.27
13 0.27
14 0.54
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.1
21 0.1
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.57
28 0.06
3 -0.57
4 -0.81
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.73
50 0.15
6 -0.55
8 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 15 16 17 18 19 20 rings
6 21 22 23 24 25 26 rings
8 4 7 8 9 10 11 12 13 rings
28
2
2
0
0
0
0
0
1
6