60424519
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1
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1
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11
19
22
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24
9
10
11
7
8
9
25
8
26
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31
12
32
33
13
14
34
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21
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51
2
1
1
1
1
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1
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2
1
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2
1
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2
1
1
2
1
1
1
1
1
1
1
1
1
13
11
36
15
40
16
2
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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51
-2.5531
4.738
3.2213
5.2974
-3.4923
-5.3439
-6.82
-6.0509
-4.8573
-3.3644
-2.4237
-3.3569
-1.0582
-3.246
-0.0301
1.3649
1.6428
2.4078
3.7287
2.9636
4.0065
5.1475
2.0981
5.9802
-4.7039
-7.5001
-7.1601
-5.8715
-6.2395
-4.8793
-5.5025
-2.4523
-4.1907
-4.276
-2.5299
-0.9326
-2.3166
-4.086
-3.2503
-0.1965
0.8138
2.2024
4.3194
5.5112
5.9627
1.4547
1.5464
2.4891
6.9939
6.0448
5.4745
-2.0107
-2.0911
2.3659
0.5538
-0.0581
-1.2527
-1.43
-0.4808
-0.534
1.2959
-0.8823
2.3553
-0.3099
3.77
-1.1282
-0.6879
0.6449
-1.6036
-1.1868
1.0618
0.146
-2.7892
3.2363
1.0153
-2.0757
-1.0069
-2.3578
-0.7715
0.5764
-1.2318
0.3093
1.3712
1.4816
2.2815
2.178
0.7539
3.8968
3.998
4.4974
-2.1985
1.3281
-2.6449
-3.3816
-2.0884
-3.4658
2.9495
3.3237
4.2332
1.3048
0.2203
1.8893
1.2385
0.2371
-0.6402
-0.3661
0.3977
-0.6309
-0.8349
-1.7062
0.5813
-0.1381
0.7616
0.9575
0.5716
0.4069
0.3026
0.1266
-0.1774
0.265
0.0993
-0.343
-0.2046
-0.9374
-0.7643
0.7976
-0.9254
-0.1059
-1.2785
-2.7341
-1.5686
1.4265
0.8543
-0.7392
-0.8322
1.551
1.6542
0.7173
-0.1573
-0.2568
1.2247
0.2033
-0.3089
0.5041
-1.3394
-1.6955
-0.667
-1.6032
0.1781
-0.9939
0.5074
1.5471
1.22
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039A014700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
91.0995
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.457
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10595046 47 18341330015794611019
11089746 13 17677040343447253307
12107183 9 17831578669678440906
12166972 35 18201721743150367424
12236239 1 17989208139960567987
12403260 363 18410573968330291169
12645989 146 18411422769674537662
13073987 5 18412544275955780738
13533116 47 18410575132303592149
14347332 77 18342174423951081655
14790565 3 18191040095873933716
15196674 1 18338239262997397496
15484559 13 13307931105907276063
15537594 2 11312064252847183405
17844677 252 18340776944197424634
20645477 70 18341615880660941118
21421861 104 11095616549987397012
21709351 56 18339079281312137455
221357 26 18408039606702296389
23402539 116 18412824664870287115
23559900 14 18335136544294644995
29717793 49 18343021073278907055
351380 180 18408041823089926767
4015057 19 18336829805397370041
508706 21 17603303713776361965
5104073 3 18336551512743441362
6371009 1 18335695078652719433
7495541 125 17346593097408142939
9709674 26 18338246993775194867
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
465.45
16
3.4
1.06
6.48
2.86
0.13
-5.21
3.6
-0.5
0.22
0.91
-0.1
-0.78
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
947.426
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
272.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
13
41
26
45
44
51
40
37
21
18
49
35
7
43
11
58
46
29
39
34
47
28
60
9
24
48
36
17
27
38
23
59
54
42
22
19
8
33
3
10
55
5
50
32
25
56
30
52
2
6
15
14
53
4
16
12
57
31
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.57
10 0.3
11 0.62
13 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.08
22 0.28
23 0.28
24 0.28
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.36
36 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.66
6 -0.19
7 -0.2
8 -0.2
9 0.4
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 17 18 19 20 21 rings
24
0
0
0
1
1
0
0
1
1