53301249
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6
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11
9
17
2
1
7
5
6
10
32
1
1
2
5
10
1
2
3
4
5
6
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9
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-1.4278
2.5225
0.8364
-3.6846
1.4783
-0.7137
0.2441
2.6596
-2.103
-0.654
-0.6947
-1.9945
3.1586
3.7501
1.539
0.3519
-0.3162
4.4396
5.0311
5.5245
-0.3233
-3.0244
-1.716
0.3366
-1.3548
-2.696
-1.7262
-0.705
-1.1936
-2.5165
-5.0279
0.494
2.4103
-2.2407
-2.9626
3.3796
2.4456
3.3932
4.0021
4.8066
4.2219
4.8478
5.8098
5.8445
6.4033
0.682
-4.0367
-2.5239
1.1367
-1.11
-2.5306
-0.7088
-0.5314
-0.7212
-2.3743
-3.1962
-3.0095
-5.222
-5.2854
-5.6822
2.9128
0.1115
2.4549
-4.1732
-0.186
0.9955
-0.1945
-0.7073
0.4665
-1.3834
1.3682
-0.9985
-1.964
0.3646
0.2453
0.9603
2.1926
-2.5015
-0.1758
-1.4307
-2.7059
-1.9163
2.165
1.2942
-3.6378
-3.2461
2.4964
2.0515
4.0854
4.7687
-3.7127
-0.185
-0.9948
0.583
0.9059
-1.779
-2.7771
1.2197
0.7607
-3.3583
-2.8678
-0.4067
0.5948
-1.169
-1.8293
-3.0684
-1.5471
2.5445
0.9823
-4.6799
3.1037
2.308
4.7654
3.8014
5.6716
4.094
5.0418
-3.3262
-2.988
-4.5792
1.591
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1.5834
0.1007
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0.4445
0.7526
0.6234
0.9243
0.5089
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0.6266
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0.6927
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1.2677
0.5382
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0.6082
0.2583
0.501
-1.5836
-3.2378
0.1155
0.2372
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-3.7683
2.3772
2.6499
0.2353
1.8231
1.6531
2.0069
0.4123
-1.1495
-0.0896
1.2797
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1.5491
2.3796
1.2961
-0.408
1.1273
0.2151
0.6136
-0.9633
-3.9045
-0.0749
-3.3433
-4.8235
1.8297
3.3242
3.2502
3.1808
1.711
1.2416
-0.5446
0.0944
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D500100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
98.2587
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10721379 63 17536614141568623943
11552529 35 18411695461907091634
11578080 2 18189882279099620388
12058002 1 18128263289415330068
12160290 23 18117580464504544243
12293681 160 17040963151436499477
12422481 6 17318757676303284153
12633046 712 18198060288706884950
12788726 201 18196120856530199931
13004483 165 17896583171845269270
13009979 54 18263946464546306619
13140716 1 18342745156168881675
14863182 85 17402939581214091609
15219462 58 18131058308924986946
15324884 4 16667690584931146638
15775530 1 17689390135148906696
15878777 1 11406591006959358149
17980427 26 16905796935870274893
1813 80 17823129193534166914
19319366 153 17193469348367464721
20600515 1 18410862100364080863
20602899 9 17830148239462968820
21756936 100 17914888735141198312
23419403 2 17979887708587838717
23559900 14 17466217948450786195
238 59 16672438250138062094
27425 322 17555449531667144648
3380486 145 17605276173538987124
3380486 77 17969794157496250550
3552219 110 18190753114358064256
376196 1 15654061801890027564
469060 322 17241342265034258440
497634 4 18408892824284908708
59755656 520 17910113508533201136
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
609.51
7.2
5.73
2.93
10.15
1.86
2.47
5.91
-2.92
-8.97
-2.84
-1.62
-4.95
-0.83
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1340.376
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
327.1
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2011.04.04
1
8
13
17
16
5
7
6
15
3
12
10
11
4
9
14
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.43
10 -0.14
11 -0.14
12 -0.14
15 0.54
16 0.09
17 0.66
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.28
3 -0.57
31 0.28
4 -0.36
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 0.2
7 0.44
8 0.3
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 6 7 9 10 12 rings
6 10 12 21 22 25 26 rings
6 11 16 23 24 27 28 rings
6 5 6 7 11 15 16 rings
6 8 13 14 18 19 20 rings
31
2
2
0
0
0
0
0
1
1