6216247
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11
12
13
14
16
40
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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19
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-6.0393
-7.64
5.8071
-2.6538
-1.0242
2.7729
1.5966
-5.0242
5.8282
-5.638
3.6128
2.8552
5.0454
2.9092
3.2373
1.4548
7.3346
7.1444
0.8932
0.6365
-0.4866
-1.305
-0.7434
8.6093
8.2717
2.4446
9.7079
9.5436
-3.4665
-4.7963
-6.9517
-1.4063
-7.2454
-7.9534
-8.5406
-9.2485
-9.5421
3.0326
1.7689
3.4245
3.0329
4.2982
1.525
1.061
-1.3398
8.7452
8.1547
10.7034
10.4098
-3.6418
-3.0193
-5.1572
-1.8176
-0.5372
-2.1759
2.2514
-8.7865
-10.0407
-10.5504
2.705
-2.265
1.2148
-1.7757
-1.671
4.0422
3.6881
-0.999
-1.0512
-0.2255
-0.0408
1.2747
-0.0873
-1.1959
2.0462
-1.3469
0.447
-0.7591
-1.4393
-1.3981
-1.5831
-1.6342
-1.5416
0.8805
-1.5576
3.3253
0.0716
-1.132
-1.192
-0.7972
0.2613
-0.4491
1.6005
-0.5982
2.0803
-0.1183
1.2209
1.8986
1.1328
-2.1505
1.4328
2.3146
-1.4001
-1.3334
-1.6056
1.8191
-2.4997
0.3887
-1.7481
-1.9237
-0.2753
0.202
-0.6846
0.2037
0.0618
4.8703
3.1211
-0.7746
1.5946
1.6114
0.0115
1.2121
-0.3651
-2.6134
-2.397
-0.4891
-1.1426
-0.0195
0.9921
0.2499
0.1013
0.406
0.2066
-1.1617
0.0537
0.9882
0.307
-1.2198
1.1821
-1.3649
-0.2365
1.037
1.3867
0.0156
-1.2948
1.0859
0.4094
0.6513
0.0464
0.794
-3.2421
1.0505
0.3423
0.8554
0.147
0.4034
0.9875
0.0991
0.305
-2.0469
-1.1581
-2.1047
2.1811
1.9423
1.9153
-0.5124
1.3854
0.184
1.4475
1.0572
1.7818
-4.2275
-3.3719
-2.6547
-2.4644
1.0505
-0.2045
0.2514
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005EDA3700000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
125.9685
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.045
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190108 129 18260544499199020488
11050421 43 17896313624362655325
11456790 92 18186525422807485145
12522641 33 12319740267203336548
12539747 363 17022623087332375244
13673619 4 16950557801144747756
13811026 1 17988927755778541073
15347591 1 18044664345153349675
15419008 145 18334574607980444137
15444296 7 18272369771592398525
15840311 113 18272932752470076472
15890870 6 17775564218075223851
19315958 150 17275106129094774190
20105231 36 15719389509014813154
21591340 7 18131627902670952559
21792961 116 17531792586330085298
22122407 14 18336841878656245961
23576562 1 16486112046441643065
3178227 256 17603303761120994938
335507 130 18201721799803223735
3552219 110 13767930104812323022
4366758 6 15410896266843400140
6057620 51 9511464437626014334
6201320 215 17774723056756144369
6691757 9 17240488022732593643
99344 41 18343584040533665995
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
729.72
34.03
3.16
1.8
8.63
3.22
1.58
4.89
-15.75
1.06
1.26
-0.17
0.54
-2.36
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1547.579
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
409.2
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
4
20
27
23
13
32
10
29
30
19
33
11
16
31
7
35
28
21
2
9
22
24
18
6
26
8
14
34
3
1
15
5
17
25
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
50
1 -0.18
10 -0.55
11 -0.09
12 0.14
13 0.33
14 -0.18
15 0.06
16 0.03
17 0.04
18 0.23
19 -0.15
2 -0.18
20 -0.15
21 0.08
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 0.66
27 -0.15
28 -0.15
29 0.34
3 -0.08
30 0.57
31 0.12
32 0.28
33 0.18
34 0.18
35 -0.15
36 -0.15
37 -0.15
4 -0.36
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
52 0.37
56 0.5
57 0.15
58 0.15
59 0.15
6 -0.65
7 -0.57
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 7 26 anion
5 3 9 13 17 18 rings
6 16 19 20 21 22 23 rings
6 17 18 24 25 27 28 rings
6 31 33 34 35 36 37 rings
37
0
0
0
1
1
0
0
1
2