50919365
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12
6
10
17
40
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2
5
10
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-5.2247
-6.9771
-2.4921
0.011
2.2779
-3.4697
1.102
-0.8565
5.2308
-5.2975
-5.0108
-4.8363
-5.449
-5.7052
0.448
-1.0464
-5.7945
-2.3953
2.4797
0.1542
1.1243
3.1628
3.1712
4.5571
0.8807
2.0193
2.4917
4.5342
1.5322
2.6707
5.2352
3.1948
2.4269
4.5682
-0.1673
1.4495
-4.7975
-6.3713
-3.93
-4.8744
-5.1937
-5.2178
-5.6492
-6.7642
-4.9511
-6.5304
-3.2895
0.3964
2.6806
1.4275
5.1266
1.3966
3.3702
-5.8703
6.3115
2.6747
2.935
5.1251
-0.8899
0.759
-0.6042
1.7766
0.4019
1.5502
1.4995
0.1102
-2.2798
3.3576
0.3708
-0.4556
-0.3298
0.5468
-0.7222
-1.7977
-1.3406
-0.8801
-2.3456
0.0031
0.7043
-0.6401
0.2718
-1.2029
-0.4919
-1.2024
1.8305
-1.5951
0.4875
-1.6713
3.1234
1.6231
-2.6039
0.3264
4.2088
2.7085
-2.7674
-3.689
4.0014
-3.7704
4.7146
-0.1026
-2.7674
-2.0017
-1.1956
-1.4677
-1.9933
0.8157
0.271
-0.0294
-3.3087
-2.5149
0.4182
-2.1088
1.3483
-2.5729
1.058
5.2409
2.5549
2.2121
-2.8544
-4.4627
4.8457
-4.6125
4.7144
5.1462
5.3189
-1.1117
-0.147
0.539
-1.0242
-1.3575
-1.706
-1.0375
1.9747
-0.659
-0.7675
-0.1953
-1.2609
0.3246
1.773
-0.8179
2.8357
2.025
-0.1575
-0.8578
-1.0761
-1.1237
-0.9137
-1.2227
0.4504
-0.384
-1.6117
-0.5838
-0.0133
1.5001
0.3277
-1.7561
0.5726
2.086
-0.0574
0.8433
1.6224
0.6503
-1.4363
3.034
0.1926
0.2194
1.8936
-1.7457
3.8406
1.482
3.0864
1.7486
2.6819
2.7978
-0.1724
-1.7625
-2.0538
0.5369
-2.2956
0.2693
2.9033
-1.2182
-0.1945
1.3998
2.0794
1.0508
-2.2592
-1.8308
-0.6339
3.299
2.7206
3.9151
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
0308F7C500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
131.2771
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.141
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
11421498 54 18271516585556261886
12166972 35 18040726861735018743
12788726 201 18193832863549701486
13009979 54 18122066674795952142
133893 2 17463172022131249932
13583140 156 18341327813104434527
14068700 675 17895484729885863553
14950920 106 18190155942395814643
15439362 3 17902516983093464316
19319366 153 18341889659277842854
20642791 105 17907874142786871110
22223350 30 17903090159057750928
23559900 14 18060137627042654191
244849 19 18200311018398181699
24941158 1 18054482752182267555
3411729 13 17386870317584247178
376196 1 16883864496732475496
4058900 60 17903360303921232048
4073 2 17346307207289863391
42626532 9 18059565910960962953
5081480 168 18262499421661091173
513532 50 18201168662778779891
5895379 119 14419228025111687843
6086070 43 18187659028497274695
79837 15 17110441347240742232
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
691.59
13.36
5.26
2.37
21.72
4.57
-1.52
-10.19
0.01
-5.9
-1.13
1.21
0.24
1.95
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1506.706
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
376
Conformer
RMSD
7
2012.02.08
1
Diverse Conformer
ID List
6
2012.02.08
1
31
13
55
36
5
21
52
38
25
47
24
23
70
11
28
60
62
69
43
12
3
63
42
68
29
57
72
7
32
16
2
35
46
67
59
4
33
34
50
17
51
56
18
22
66
39
58
27
14
44
6
54
8
45
65
64
26
61
10
71
53
30
15
37
49
20
41
48
19
40
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
43
1 -0.65
12 0.36
15 0.13
16 0.14
17 0.66
18 0.72
19 -0.02
2 -0.57
20 -0.3
21 0.05
23 -0.15
24 0.31
25 0.08
26 0.08
27 -0.15
28 0.16
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
36 0.28
4 -0.36
47 0.37
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.73
7 0.33
8 -0.57
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 9 acceptor
3 1 2 17 anion
3 11 13 14 hydrophobe
3 7 8 15 cation
5 7 8 15 16 20 rings
6 21 25 26 29 30 33 rings
6 22 24 27 31 32 34 rings
6 9 19 22 23 24 28 rings
36
1
1
0
0
0
0
0
1
2