54664512
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8
5
12
9
32
2
1
9
8
11
15
33
1
1
10
5
11
13
34
1
1
11
9
17
10
35
2
1
27
24
55
29
58
31
2
1
2
5
10
1
2
3
4
5
6
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-2.3974
-2.7852
1.7559
1.1394
-1.808
0.3375
1.7256
-1.6725
-0.9014
-0.5321
-0.2719
-0.8101
0.4558
-2.8358
-1.8436
-4.071
1.1734
-5.311
-4.0055
1.4313
1.2283
-5.2617
-5.6022
2.331
2.3815
3.0986
3.2964
4.0397
4.6097
5.4914
5.6139
-2.6167
-0.1684
-0.6132
-0.8057
-0.4395
-1.417
-2.6606
-1.2971
-4.222
-3.9746
-3.1141
-5.2028
-6.1542
1.5434
-6.0739
-5.1042
-4.9539
-6.6421
1.1488
3.1498
-2.9896
3.407
3.1244
2.8993
3.966
3.7305
5.0039
5.6087
5.8446
6.1301
6.1616
6.3323
5.1509
2.5725
-0.1113
2.618
-2.6371
0.5085
-0.9152
2.8896
0.5283
1.8436
0.9622
2.2007
-0.6908
-0.1676
0.0075
2.9526
-0.3912
2.5802
-0.2311
-1.8741
-0.4444
-1.9535
-2.5109
-1.6343
-2.2228
-1.4876
3.3079
-3.2597
2.1316
-3.0309
2.5616
-4.102
0.4725
1.6753
1.2084
3.0565
-0.6257
-1.6032
3.1149
3.892
0.2472
-2.0065
-2.3629
0.4906
0.104
0.1144
-2.4773
-3.5561
-1.8763
-1.7518
2.832
-1.6451
3.2903
3.8705
3.9891
-4.2573
1.4283
1.5838
-2.0265
3.237
3.0774
1.6884
-3.8738
-4.1567
-5.0873
3.192
-2.2369
1.2946
2.0053
-0.241
0.662
-1.0172
1.2092
1.478
-0.7659
0.108
1.5664
-0.5172
-1.0118
1.9467
-0.2634
0.214
-1.1445
0.1193
-1.395
0.9842
-0.4655
-1.6571
-0.0059
-1.1266
-1.1853
0.2592
-1.4159
0.3554
-1.5722
0.6275
1.7509
2.2757
-1.8303
-0.3297
2.5966
1.5124
1.2354
2.0793
0.6098
1.206
-0.2924
-1.9603
-0.5267
-2.3177
0.2705
-0.747
-2.5071
-1.9749
-1.8512
-1.8783
3.4738
-0.2971
-2.0425
0.4262
-0.5777
-2.314
0.2193
-2.4256
-0.6737
-1.7376
1.547
-0.1962
0.7419
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D4000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.6128
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107951 10 17024871717734333232
11045515 52 18044089055980062748
11135609 187 18263928907247768116
11421498 54 17987531462380226497
11488393 25 18334860575133925810
11578080 2 17968365776423136053
12293681 25 17605006977525746507
12597179 24 17897724498994719882
12788726 201 17917161528623222305
133893 2 18261686908316986264
13540713 5 18270133317839208360
13911987 19 17973741451616261764
14068700 675 18270949151330488179
14713325 29 15318825740452088193
14784336 7 18271812371396138792
17686467 74 18268975511670506570
1813 80 18130222657980447791
18365409 1 17483947187297366553
19319366 153 18053097607991383214
20600515 1 17691362418939400529
20691752 17 18116738282180369660
21344244 246 18334293214776540614
21927370 108 18118977896781569682
23559900 14 18339061732265728275
25147074 1 18200325328955236289
266924 1 18271818916678306473
3383291 50 18198069277983218732
3504750 166 17398375439786466394
4280585 95 18191853548797563042
44802255 64 17246411263448594668
469060 322 17974843978748643634
484989 97 17903087964260611374
57527295 17 18271527615232601749
6669772 16 17911789490840673496
7471813 234 18340765953344530678
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
599.55
10.53
5.04
2.07
2.47
0.48
0.82
7.56
-4.99
-7.54
1.19
1
-1.21
-3.99
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1273.571
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
332.4
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
5
11
8
9
4
6
7
3
12
10
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 0.57
15 0.28
16 0.06
17 0.57
2 -0.57
20 -0.15
21 0.62
24 0.01
25 -0.15
26 0.3
27 -0.15
29 -0.29
3 -0.57
31 0.14
4 -0.57
45 0.15
5 -0.66
50 0.37
51 0.15
52 0.4
55 0.15
58 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 31 hydrophobe
1 4 acceptor
1 7 donor
5 16 18 19 22 23 rings
6 6 13 20 21 24 25 rings
8 5 6 8 9 10 11 12 13 rings
31
4
4
0
1
1
0
0
1
2