61531785
1
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9
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11
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18
19
20
21
22
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31
32
33
34
35
36
37
35
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
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19
6
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8
14
11
20
6
9
10
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22
8
23
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26
11
27
12
28
13
13
29
30
15
16
17
31
18
32
19
33
19
34
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36
37
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
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37
-6.0929
0.5906
-1.9672
3.9304
2.8314
1.9528
-0.2877
-1.7195
2.9713
3.514
3.7936
4.3366
4.4762
-2.9019
-3.966
-2.789
-4.9168
-3.7399
-4.8037
4.7877
2.1464
2.1663
-0.1317
-0.081
-1.8344
-2.4102
2.4409
3.4134
4.8674
5.1305
-4.1058
-1.9619
-5.7432
-3.6373
4.413
5.8238
4.7791
2.5976
-1.8484
-1.2943
2.1546
-1.0872
-2.2238
-2.9022
-2.4524
0.0159
-1.1274
1.079
-0.0646
1.0387
-0.4128
-0.8752
0.9472
0.0224
1.8447
1.3824
3.2057
-2.4882
-3.1114
-3.1359
-3.7944
-2.2337
-3.2504
0.0524
-1.9794
-0.0967
1.829
-1.9283
1.3128
-0.3545
2.9012
3.6704
2.8647
3.9785
1.0812
-0.0833
-1.023
-1.1379
0.1532
-0.2468
-0.453
-0.2351
-0.6889
1.3691
-0.3154
1.7426
0.9006
-0.547
0.2276
-0.8361
0.7134
-0.3505
0.4243
-0.6949
-1.2941
0.3617
-1.5126
0.1484
0.8345
-0.5284
-1.6375
2.0362
2.6897
1.2524
0.4526
-1.4385
1.3105
-0.5848
0.2235
-0.5948
-1.4705
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03AAE68900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
65.6666
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.451
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10042902 136 8933630408653665288
10670039 82 18338239392115188934
10928967 22 8646481976938061037
11720765 8 17416701146346397518
12107183 9 18335968797773263714
12363563 72 10665232505834855243
12596602 18 17531240716563872843
12633257 1 18261943098862988438
12788726 201 17906443677748860038
12925494 130 17761491383942085801
12978246 48 18409164398428981305
13398642 44 17896335772754191236
13583140 156 17024007303398820159
1420 369 11458433418506293363
14251764 38 18335143029458092977
14251764 75 18412273847561745449
14341114 328 17894634755520160827
14848178 5 8502383191278426988
14950920 106 17095795564311173056
15238133 3 18272646866414207800
15342168 16 18270683069901136231
15342816 4 8502374472891000978
15475509 8 18335140891798450390
155225 6 18411429401378725681
17810953 82 18340770321373626481
17834072 32 18411700988965206695
1798214 20 9511455624067727599
20715895 44 18048303458522851325
21302155 148 18410857706480700649
21864079 5 18409166653497418902
23403322 49 8574424340440771779
235170 7 14908172071096248753
23559900 14 18200601280704354814
245318 6 18261408766208667013
3680242 22 18337110059917813288
38570 142 17605011363209251012
5104073 3 18186522115814412803
57724786 102 18409165489677325834
59682541 52 15697724688181009269
6034566 193 18268730435728804281
633830 44 18341894069407259711
7064713 232 18411414024941254981
7808743 9 18267867366403246526
7970288 3 8502654792305419417
960060 61 11815891266898047898
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
399.92
14.36
3.54
1.23
7.25
0.39
-0.33
12.55
-3.88
-0.84
0.68
-0.84
0.3
-1.99
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
821.332
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
235.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
30
12
38
53
11
86
16
22
55
26
13
6
81
3
91
85
43
65
5
19
15
48
82
2
78
58
79
76
23
34
52
44
56
88
17
40
71
75
31
14
24
39
83
68
7
46
25
63
59
60
4
32
54
84
21
74
69
27
10
20
61
47
77
57
90
66
64
18
70
72
49
50
87
67
36
9
41
92
62
42
37
29
73
28
80
35
51
33
45
8
89
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
28
1 -0.11
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.56
20 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.14
6 0.42
7 0.28
8 0.28
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 14 15 16 17 18 19 rings
6 5 9 10 11 12 13 rings
20
0
0
0
0
0
0
0
1
1