2843968
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0.4064
-1.1808
-2.0271
3.8145
5.3981
5.8736
5.6653
3.5914
-3.6983
-0.6834
-2.4791
-2.1502
-3.7205
-5.1642
-3.2183
-3.9413
3.4213
2.8185
0.5719
1.2671
-0.9272
1.3622
2.75
3.2525
3.3389
-1.4135
-0.8532
4.7374
0.7782
3.4877
-2.5444
-2.9217
2.8721
1.5143
-2.5809
4.9612
-1.3241
-3.1894
-4.0447
2.8825
-4.9212
-1.0361
-4.39
-6.3557
2.8825
4.344
2.8799
4.4232
3.0793
2.9431
-0.2715
4.5674
0.9604
2.1202
2.4665
3.6077
-4.9373
-5.0434
-5.7475
-0.4572
-0.7874
-2.1011
-4.7688
-5.2354
-3.6904
-6.5923
-6.2374
-7.1765
2.9199
-0.5701
-0.1815
-0.5798
0.8685
-1.0516
1.1221
-4.4144
2.0578
4.8765
2.2489
4.9257
-3.4078
-1.2123
-2.1586
-3.0247
0.4409
1.5318
0.402
1.4899
0.4708
-0.8709
-0.8282
1.3416
2.9138
1.9008
3.001
0.5331
-2.139
-2.0309
-1.4582
-1.2809
-3.2692
-3.3226
2.0929
-0.0681
4.3807
-2.3596
-1.9601
-5.6474
2.23
6.2193
-4.384
-1.7482
0.3948
1.3277
2.1476
3.0158
3.0712
3.754
-2.255
-2.0263
-4.2436
-5.753
-5.7719
-6.4539
3.2081
1.4265
2.181
6.5044
6.9013
6.2796
-5.1673
-3.9273
-4.8324
-2.7186
-1.8398
-1.0565
1.641
-1.2859
1.5932
-1.9817
-2.3628
-1.445
0.4251
0.3437
-0.1901
-0.8383
-2.1488
0.952
-0.9588
1.0705
-2.8422
1.8319
0.357
1.21
0.6704
1.0875
0.2593
0.6201
0.4007
2.6781
0.7074
-0.0604
0.4714
-0.1316
0.814
0.3354
-0.6806
0.5916
0.482
0.731
-0.9507
-1.5055
0.2465
-1.6381
1.2423
0.4669
-0.9139
-1.1868
-1.7633
1.6552
3.0882
2.7715
3.3198
0.7983
-0.3463
1.287
1.0495
0.22
0.8773
-0.3124
1.4724
0.3177
-1.4041
-1.6468
-0.1998
-2.0692
-0.3681
-1.431
-1.1014
-2.2868
-2.4751
1.2084
2.7391
1.4484
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002B654000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
175.7174
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.866
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190108 129 18266203732085273931
10940486 97 17906729199212153526
1100329 8 17617942435447102026
11227688 84 18340760520121639958
11421498 54 18335713745123770306
11513181 2 17542492182623853765
11621639 254 17974599037001376940
12553582 1 18338228383745205003
12788726 201 18334852775821190219
13140716 1 18125410215781979249
13690498 29 18341063930128762566
13911987 19 17901653088426759206
14955137 171 18193289704715337859
15219462 58 18267851818669400324
15484559 13 16754894454047056237
19319366 153 18117280250601358602
20764821 26 18338215146428787857
20775438 99 17405646759203350975
22393880 68 18343857827660926006
23559900 14 18120082884571502994
24771293 8 17912642707426553088
3380486 145 18408890642114754393
3383291 50 17693638343674739795
340366 18 17543355956317908300
3737641 26 18411705395591843378
4394409 98 17185887086660661398
469060 322 18195510700765184859
57527358 35 14997099472013088674
70251023 43 18051398871839187087
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
831.55
11.03
7.56
2.06
1.62
2.91
-0.52
-6.8
-1.65
-2.78
-0.98
-0.5
-0.22
0.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1764.457
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
470.5
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2010.05.05
1
2
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
45
1 -0.2
10 -0.43
11 -0.57
12 -0.57
13 -0.43
14 -0.43
15 -0.57
16 -0.57
17 -0.48
18 0.44
19 -0.17
2 -0.33
20 -0.04
21 0.74
22 0.03
23 0.12
26 -0.12
27 0.12
28 0.57
29 -0.15
3 -0.33
30 -0.15
31 0.12
32 0.12
33 0.08
34 -0.15
35 0.71
36 1.08
37 0.71
38 0.71
39 0.71
4 -0.34
40 0.28
41 0.28
42 0.28
43 0.28
44 0.28
5 -0.34
51 0.15
52 0.15
53 0.15
6 -0.34
7 -0.57
8 -0.36
9 -0.43
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 11 acceptor
1 12 acceptor
1 15 acceptor
1 16 acceptor
1 7 acceptor
1 8 acceptor
3 18 24 25 hydrophobe
5 2 3 21 31 32 rings
6 1 19 20 21 26 27 rings
6 17 18 19 20 22 23 rings
6 22 23 29 30 33 34 rings
44
0
0
0
0
0
0
0
1
1