53495081
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13
7
18
11
41
2
1
2
5
10
1
2
3
4
5
6
7
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-6.0991
4.0109
6.0322
2.5107
0.739
-2.3434
3.5635
-0.879
1.0741
-4.9014
5.9798
5.9032
4.8666
5.9358
7.0166
-0.1869
1.1951
5.034
2.4777
-2.2284
-0.0035
-0.7843
-3.1283
-2.6659
-4.474
-0.298
-1.8462
-2.7166
-4.0009
-0.8734
-2.4216
-5.3676
-3.6316
-1.935
-4.9586
1.1607
-1.7561
6.9508
5.9904
4.951
4.9505
8.0019
6.9954
6.8328
5.9354
5.0584
6.9033
3.4211
-0.285
-2.0007
-1.7017
-4.3993
-0.5527
-3.2499
-6.4106
4.1688
-3.2974
-2.3842
1.5519
0.3724
1.9912
-1.898
-0.6896
-2.2551
-4.252
-2.554
-3.2189
-2.5442
3.3839
0.7215
-0.8849
-0.1149
0.4721
0.0815
-0.438
0.6663
-1.4964
0.0181
1.7064
0.8115
-0.7242
-2.517
-1.4692
-0.08
-1.1086
2.0167
-1.0809
0.993
-0.9587
3.2661
1.9287
-2.1804
1.026
4.4277
3.0903
-1.9531
-3.1605
4.3397
-3.0464
4.7056
0.1272
-0.9463
0.0581
1.2008
-2.0956
1.2446
2.1977
-0.5965
0.784
-0.6124
2.48
-0.0249
-1.9672
1.78
-2.301
1.8381
5.4329
3.03
-1.8733
-3.2065
-4
5.2434
5.2355
5.2668
4.6104
0.7691
-0.0615
-0.8281
-0.5844
-2.1463
-1.3816
1.1183
0.6601
-1.8981
-0.1138
0.661
-0.2179
1.7678
-0.1268
0.9518
-0.1449
2.3411
0.8508
-0.0682
0.444
-1.2595
0.5253
1.0126
0.9977
-0.603
0.6223
1.7757
1.0274
-0.2181
-1.5034
-0.1498
2.1239
-0.7335
-2.0188
0.6392
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-1.634
-0.1286
0.9885
-3.0532
-0.0511
-1.1077
0.8465
0.7712
0.9751
-0.1275
2.4732
3.1245
2.5129
1.6174
-0.6363
1.5935
2.1152
-0.514
2.7232
-0.4836
-2.7196
0.9438
-2.8616
-1.1272
-2.0359
0.1132
1.502
1.6959
-3.9285
-2.896
-3.2375
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0330452900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
131.4758
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
2012.11.26
10462674 369 17024326307794833675
11069576 57 17766552835491247183
11331351 85 18341906199201595985
12633046 712 17702941427431071690
12788726 201 18041844987150137267
13009979 54 18271258222088988267
13782708 43 18339927001121177290
13911987 19 16515985734013384507
14068700 675 17967529107823690358
15131766 46 17489297638342093552
15361156 5 18189641392059339166
17980427 23 17918004862769116601
23559900 14 18130783503911402347
24771293 8 18340772662621504696
3380486 145 18261398823781213817
376196 1 16524681479741363965
4409770 3 18046349635097641693
497634 4 18130234774135683834
5080951 261 18057306323897361798
5171179 24 18336818801570584873
57527295 17 16951660620367294507
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
714.04
14.4
5.85
2.12
17.92
4.58
-0.62
-14.68
3
-2.8
-2.38
-0.37
0.57
2.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1544.683
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
392.3
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
35
39
3
10
58
4
48
34
30
25
72
2
31
37
64
63
36
13
47
69
71
21
57
67
19
66
46
29
54
42
23
43
65
22
32
41
60
5
11
52
7
28
8
62
24
38
70
27
26
56
53
6
18
40
68
49
50
17
61
9
20
12
44
33
51
45
55
15
16
14
59
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
43
1 -0.18
10 -0.62
13 0.36
16 0.13
17 0.14
18 0.66
19 0.72
2 -0.65
20 -0.02
21 -0.3
22 0.05
24 -0.15
25 0.31
26 0.08
27 0.08
28 -0.15
29 0.16
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.18
36 0.28
37 0.28
4 -0.57
48 0.37
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.5
57 0.15
58 0.15
6 -0.36
7 -0.73
8 0.33
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 12 14 15 hydrophobe
3 2 3 18 anion
3 8 9 16 cation
5 8 9 16 17 21 rings
6 10 20 23 24 25 29 rings
6 22 26 27 30 31 34 rings
6 23 25 28 32 33 35 rings
37
1
1
0
0
0
0
0
1
2