19754319
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-2.8611
1.5516
8.5699
8.5453
-5.1096
3.8054
-5.2724
-5.9176
-5.4714
-4.1074
-5.2057
-4.855
-4.2468
-6.0236
-3.3345
-3.1094
-5.3384
2.4363
2.1164
4.3573
3.3269
1.5343
-1.6901
0.4861
0.7716
4.5734
5.7777
-0.7141
6.5195
5.9106
-1.4657
0.7105
0.2661
-0.0292
-0.2653
-1.0402
-1.3354
7.975
-1.8409
-5.28
-6.2307
-6.0808
-6.9172
-5.1366
-6.5625
-3.1596
-4.0612
-4.2264
-5.0264
-5.2303
-5.1546
-4.2562
-5.2
-6.1713
-7.0164
-2.9337
-3.0258
-2.1421
-3.2263
-3.0938
-5.2085
-5.9386
-4.3525
3.4404
4.068
6.2244
-0.8603
6.5215
-2.2197
1.641
0.8736
0.3469
-0.0902
-1.4352
-1.9558
-2.8573
9.5485
-2.8645
-0.9008
-0.3126
0.5965
-0.3089
-0.0041
-0.1264
0.6699
-1.6663
-0.7686
2.021
-2.0109
-0.5707
3.0536
-1.9435
-1.2377
4.4108
0.1394
1.2246
0.9996
1.7681
-0.7233
-2.559
-1.5101
1.6706
-0.9635
1.0327
-1.8228
0.1047
-0.9323
-2.9824
-1.9338
1.7089
2.0655
-2.6698
2.1417
2.4984
0.1695
2.5365
0.9346
-0.5368
0.3679
0.7699
-2.4175
-1.783
-0.3345
-1.844
1.9032
2.4094
-1.3765
-3.0374
0.4999
-0.9881
2.7135
3.1593
-2.238
-0.9116
-0.823
-1.0791
-2.3165
4.7961
5.1326
4.3469
2.6269
-1.7184
1.8121
-1.503
-1.6798
-3.56
-1.7172
1.4008
2.0534
-3.0019
2.1685
2.8113
2.8741
-0.2862
-1.0228
-2.3885
-1.1273
0.9711
-0.3082
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1.1352
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1.8862
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3.396
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4.1531
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1.408
1.4811
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3.6316
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3.8517
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3.9686
-0.8532
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1.4851
-1.7005
1.0763
-2.1
-1.4817
1.437
1.3932
2.7239
-1.5156
2.5668
3.1152
-1.1016
1.2109
-1.0627
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
012D6D4F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
94.6941
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.126
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12104220 1 17275109418211567456
12156800 1 18056163982886605659
12422481 6 17986418700636093474
12539745 222 16588317128189873907
13811026 1 18130216159578390350
14705955 166 17603882074742185633
14856354 85 16153428380593011779
15183329 4 18201998854551627126
15297060 5 16845301514769883363
15444296 121 17603871108746699541
16067689 68 14475842849752195014
16992727 255 18409164381286003476
24893992 56 18262510525038235871
508706 21 18337380648128218447
57527295 17 18268404945975029142
6009941 240 17458063780786197835
7226269 152 18413108376638651246
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
769.16
18.2
3.85
2.69
29.13
1.68
2.26
4.96
-5.11
-6.95
-0.97
-4.48
-0.78
2.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1641.326
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
429.6
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
48
24
54
47
45
42
55
58
60
46
2
56
65
44
34
32
66
64
35
50
59
43
51
21
17
52
10
63
18
30
62
12
13
19
6
11
37
16
38
31
15
26
20
7
53
28
49
9
22
29
33
27
41
25
4
40
14
39
3
23
5
8
36
61
67
57
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
46
1 -0.36
15 0.28
18 -0.24
19 -0.05
2 -0.57
20 -0.2
21 -0.15
22 0.57
23 0.08
24 0.09
25 0.05
26 -0.18
27 -0.11
28 -0.15
29 0.01
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.71
39 -0.15
4 -0.57
5 -0.81
6 0.33
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.27
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.5
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
3 3 4 38 anion
5 6 18 19 20 21 rings
6 23 24 28 31 32 35 rings
6 25 33 34 36 37 39 rings
6 6 20 26 27 29 30 rings
39
0
0
0
0
0
0
0
1
1