67922610
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11
4
8
12
41
1
1
2
5
10
1
2
3
4
5
6
7
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10
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12
13
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3.6592
-2.952
-0.4243
1.7925
-2.9362
0.3749
-1.2723
0.3986
-0.6376
-1.722
0.9567
-0.1295
1.1518
3.1637
1.8934
4.1047
-0.2434
3.6442
1.2536
-0.8735
5.4622
-0.1247
4.9936
5.9042
-2.3158
-4.3613
-4.9993
-5.1901
-4.7303
-5.8411
-0.704
-2.1205
0.8195
1.1762
-0.2109
1.1888
-0.1772
-1.0731
-2.6832
-1.8415
1.5549
-0.2042
0.1016
-1.1554
-0.8639
3
1.8247
6.1917
-0.5903
5.3284
6.9541
-2.3836
-4.534
-4.776
-5.3438
-5.141
-6.7225
-6.1655
-5.5967
-4.133
-4.1091
-2.5762
-3.7452
2.8888
-0.0901
-1.5844
4.0656
3.315
1.737
5.199
4.7043
1.0353
0.5055
-1.3382
0.1728
-2.5349
-0.8742
-1.4396
1.48
-3.7694
-2.6686
-0.6084
-3.835
1.738
0.6929
-2.7258
-1.4777
-0.9311
0.3605
1.4589
0.845
3.3831
2.6444
3.9977
4.2434
1.0492
2.0278
6.126
5.3975
4.6573
5.3704
1.7316
1.2406
-0.4198
0.5254
-0.5717
2.3521
-4.6952
-1.4153
-4.8026
2.7578
0.8882
-0.7978
-0.8549
-2.4675
-1.6853
1.4524
1.451
0.0108
1.9829
2.1856
1.1231
0.3816
-0.066
-0.0622
0.4064
-0.9072
0.2782
-1.1751
-0.4001
0.2045
-0.7478
0.8444
1.7776
0.2016
0.1589
0.1469
0.1
0.0082
-0.0744
-0.0637
-0.2056
-0.153
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-0.3305
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-0.3862
-1.1225
0.1142
0.4446
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1.7091
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1.2758
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1.1908
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1.4464
2.5957
2.3171
1.3963
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-0.1866
-0.4038
-0.4972
-0.5619
-1.2287
-2.0044
-1.3421
0.8209
2.2914
1.4763
2.3399
-0.8942
0.0848
-1.3095
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
040C6AB20000001B
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
104.6968
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.701
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 18408884070962341030
1100329 8 18267027330692703909
11273773 38 18409450319250465141
11578080 2 17559100189686367800
12788726 201 18261383430422785048
13140716 1 18408036308236796826
14294032 229 18339931407567439864
14295345 954 18045786947406095155
14394314 77 18411706478387773689
14466204 15 18338513157119538411
14765038 42 18200609029041335585
14790565 3 18410577326783778508
14955137 171 18190473820934595947
15210252 30 18116992385361859068
15274700 232 16827560610445012846
15320467 1 18410571786434618589
15483637 11 17905606602029491077
1601671 61 18412823616154799842
16087824 20 18410857651131805613
19591789 44 18411415072960923172
19611394 137 17970361506298017659
20642791 105 18194946467191684954
20764821 26 18049986823973174413
21285901 2 18059864969433667302
21421861 104 18188198811387299170
21796203 349 17974326289076646385
350125 39 18338515236548308778
3737641 26 18268151968047661381
463206 1 18336271239925231368
9961470 85 17908412908122696993
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
600.42
11.15
6.56
1.03
1.77
4.61
-0.24
-0.24
-0.44
2.69
1.1
0.94
0.26
-0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1265.941
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
338.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
27
7
71
26
68
47
30
64
60
41
61
34
48
49
33
11
59
28
70
53
9
43
31
21
67
42
25
45
58
63
17
56
46
62
35
18
54
1
50
37
57
40
66
22
55
29
3
5
39
65
69
19
52
32
36
13
14
44
38
16
15
51
23
6
8
10
20
24
4
12
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
36
1 -0.2
11 0.37
13 0.1
14 0.1
15 0.1
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.44
27 -0.29
28 -0.28
29 0.14
3 -0.81
30 0.14
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.37
55 0.15
6 0.27
7 0.27
8 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
3 28 29 30 hydrophobe
5 3 6 7 9 10 rings
6 1 4 13 14 15 16 rings
6 13 15 17 19 20 22 rings
6 14 16 18 21 23 24 rings
30
1
1
0
0
0
0
0
1
2