44592945
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1
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6
4
5
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8
3
1
7
6
10
12
15
1
1
8
6
9
11
27
1
1
9
8
13
17
28
1
1
2
5
10
1
2
3
4
5
6
7
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10
11
12
13
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50
-0.4342
4.6472
4.1556
-2.1635
-0.6277
-1.7436
-2.7943
-1.3951
-0.1556
-2.4312
-1.3232
-2.5403
-0.5622
-1.1644
-4.2177
-1.0613
0.9857
0.7268
-3.491
-4.5277
2.3076
1.8105
3.3713
3.1224
4.813
4.6928
-2.2122
0.16
-3.2987
-2.0846
-1.4933
-0.3538
-3.0806
-2.785
-1.2997
0.3002
-0.3549
-1.5898
-5.0111
-3.431
-3.864
-5.5673
2.437
1.6691
4.4382
4.3766
5.8894
3.928
5.0897
5.51
3.1715
-1.0111
1.5704
-0.7566
0.8297
-0.1046
0.8258
-1.1034
-1.8648
0.8163
-0.2385
2.1712
-2.6454
-1.734
0.3987
2.1587
-0.9244
0.3883
-1.3937
-0.6149
-1.3826
1.2129
-0.5489
0.7449
-2.3495
2.3841
-1.8213
-2.5623
0.55
1.7948
-0.8279
0.2571
2.2681
3.0224
-3.4103
-3.181
-1.1811
-2.3568
0.9348
-2.3876
-1.5395
-0.9045
-2.4023
2.2233
-2.4712
-3.0753
-2.5481
3.0642
1.7633
2.9787
-0.6761
0.1403
-0.751
-1.2864
-0.2842
-0.0291
0.6042
1.0686
0.5984
2.1207
2.3246
-0.0933
-0.6746
-1.7691
0.3775
-0.4035
0.2497
-0.2094
-1.193
-0.4389
0.3582
-0.536
0.0269
-0.4194
0.6055
0.2894
1.2286
1.3835
2.7372
2.4721
3.2315
2.4421
-1.0423
0.5495
-0.4001
-1.0906
-2.2612
-2.5668
0.8903
-0.7325
-2.2142
-0.5592
0.7057
-0.9035
1.6275
-0.0891
0.6368
0.6778
1.0988
-0.1279
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.01.21
02A86F3100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
109.1493
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
53.778
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10369192 42 16013850671088781328
10863032 1 18341049614828847043
10948715 1 18337950198966228137
11578080 2 17098623358115503859
12236239 1 18333449833639206999
12403260 363 18339647849014034610
12403814 3 18335139830192318595
12422481 6 18117537730244197867
12592029 89 18335976588252964475
12788726 201 17313093129867084291
13140716 1 18269269234775216792
13224815 77 18412545384215721848
14142880 1 18260256469675312201
14251751 93 18266745872795246062
14739800 52 17604444985861586096
14790565 3 18408600388061723549
15196674 1 18413108376691652189
15309172 13 18336536217969416483
16945 1 17836928167842079389
17349148 13 18060144257944703266
17492 54 18339654326077944431
200 152 18411984676034801475
20775438 99 16239888185713132375
21033648 29 16558756736401578743
21267235 1 18340761628233400686
23402539 116 18409174337246665311
23419403 2 16377541741372245597
23559900 14 17346588686872134706
2838139 119 18126575737389628029
3286 77 17749400264385475224
34934 24 18341051796571902740
350125 39 18340206409653680916
4340502 62 16702307836742736817
469060 322 17837761240820513266
474 4 18128818547656927068
5104073 3 18412822512358651088
9709674 26 18342450491416241090
9981440 41 17546176199106120176
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
507.5
8.23
2.83
1.43
7.28
0.68
0.54
0.17
0.1
1.33
-0.55
-1.08
-0.24
-1.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1148.343
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
264
Conformer
RMSD
7
2010.01.21
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
26
1 -0.57
12 0.06
14 0.27
15 -0.29
16 0.57
17 -0.14
18 0.12
19 0.41
2 -0.36
20 -0.29
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.28
26 0.28
3 -0.36
39 0.15
4 -0.81
42 0.15
43 0.15
44 0.15
5 -0.48
6 0.57
7 0.14
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 5 6 7 12 16 rings
5 6 7 8 10 11 rings
6 17 18 21 22 23 24 rings
6 4 6 7 15 19 20 rings
6 4 6 8 9 13 14 rings
6 5 6 8 9 17 18 rings
26
4
3
1
0
0
0
0
1
2