53377444
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16
8
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20
21
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22
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27
30
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24
12
13
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21
24
40
11
12
32
33
13
14
34
35
15
16
36
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37
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20
39
41
42
43
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29
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51
52
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1
1
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2
5
10
1
2
3
4
5
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52
-0.9381
8.3233
7.6141
-7.4111
-7.0911
-2.3463
6.1208
-0.1085
-2.4938
4.3564
3.8768
5.8514
4.9164
2.5817
4.6808
2.3349
3.3772
7.366
1.0042
0.755
-1.1877
9.6528
-4.489
-3.0083
-5.1028
-5.2648
-6.6541
-6.4922
-7.2679
-6.7185
-6.2377
3.8628
4.1966
6.1413
6.4718
1.7923
5.4631
3.2055
1.4416
-3.1499
10.3019
9.6769
10.0138
-4.459
-4.7616
-8.3508
-6.0823
-6.1664
-7.476
-5.6845
-5.5777
-6.8813
3.0116
-1.2154
0.9402
1.7666
-2.9249
-1.2406
-0.7445
0.6783
1.0014
-2.289
-0.8832
-2.1606
-0.0232
-0.4164
1.328
0.9414
1.8068
-0.2326
1.4577
2.7503
1.3938
-0.8004
-0.3689
-0.2567
-1.6089
0.7654
0.6596
-1.7146
-0.5804
3.0022
-4.0429
-2.9637
-2.6452
-2.7761
-2.4586
-1.1058
2.0212
2.8653
3.5419
1.7274
-1.6794
-0.3885
-0.0662
-2.4608
1.7072
-0.6628
2.9868
3.2852
3.7756
-3.9332
-4.2368
-4.9219
-0.9742
0.4401
0.7021
0.6713
-0.1505
0.3811
0.1011
-0.2329
-0.3326
-0.5256
-0.359
-0.2133
0.0012
-0.5233
0.2054
-0.3201
0.0415
0.4368
-0.482
-0.8931
-0.4593
0.7744
0.1359
0.0688
-0.041
0.3752
0.4377
0.0213
0.2606
0.843
-0.3907
0.1806
-1.548
0.646
-1.0664
-0.808
0.4894
0.2235
-1.1595
-0.6043
0.7373
1.7877
0.048
-0.232
0.5537
0.3094
1.7345
-0.0598
1.0072
-1.3296
0.4617
-0.5013
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E79A400000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
106.2176
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.759
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
100830 39 18339644435064582921
10299344 5 18333454248422625156
10580692 12 18411700955265111233
10625338 86 15195570082580832323
11050421 43 18340206405549332462
11409948 8 18270105930161694688
11963148 33 18334849503384041226
11973863 73 17314224475508173873
11991303 11 13984672489999589353
12107183 9 18338526249097975177
12133447 93 18271540697312797316
12202916 173 18334012809152332402
12643181 29 17458067079400332739
13248334 5 17972602362308666396
13383668 254 16844140460460842560
13885169 127 18412545379815545465
13947934 56 18408882958892969573
14150022 121 17989209196491505304
14394314 77 18335702702498978449
15021287 119 17458635514771140165
15064986 96 17346039940491678134
15183329 4 17676201390537266555
15301273 46 17489595524198593428
15352257 5 18407760339349442151
15361156 5 18041011656442264573
15510800 12 17968104165110993378
18608769 82 18409445852315704524
20028762 73 18411983572197220630
21130935 74 18413389860326830403
21267235 1 18409730639286973196
22149856 69 18272090449422658704
23522609 53 18044125460445780229
23559900 14 18340482396374214041
3004659 81 17821446880592742708
3103668 31 17750227020696878445
3383291 50 18114186384443693827
3504750 166 18342738555579698311
4073 2 18188215415213387395
4874694 18 18272647914544626479
5080951 261 15482663625036230853
5219985 9 17894631448527569292
559249 180 18410857668796367375
59682541 35 18201712977876516218
6138700 20 18260266356753142395
6691757 9 15697994167804354815
9555976 147 17775018886093637833
9831232 110 18270973349365904910
99344 41 18413108346917525103
9980921 7 11671794754680601195
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
597.53
28.11
3.52
0.82
14.87
0.92
0.02
13.55
-7.9
-5.98
0.63
0.08
-0.24
-1.13
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1290.473
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
333
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
2
17
30
28
19
22
29
23
15
13
24
3
27
4
18
7
16
33
12
32
5
8
31
1
14
26
9
20
10
21
6
34
25
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.08
10 0.14
11 -0.14
12 0.3
13 0.12
14 -0.15
15 -0.15
16 0.05
17 -0.15
18 0.78
19 0.17
2 -0.43
20 -0.11
21 0.44
22 0.28
23 0.09
24 0.54
25 -0.15
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.57
30 0.28
31 0.28
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.37
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.57
7 -0.48
8 -0.57
9 -0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 1 8 19 20 21 rings
5 7 10 11 12 13 rings
6 11 13 14 15 16 17 rings
6 23 25 26 27 28 29 rings
31
0
0
0
0
0
0
0
1
3