60194041
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8
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13
10
41
2
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9
2
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11
42
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5
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22
47
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10
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5.6324
-0.3623
-3.6731
-2.0124
-1.5414
3.2735
-2.0252
0.8712
0.9538
-0.1459
1.8813
-1.8177
2.2403
-2.3667
-2.5914
-2.5336
-0.5282
-2.9223
-2.2492
-1.9912
-1.9303
-2.2206
-2.9019
3.6375
4.1558
-1.9094
-4.2676
-2.2316
-2.4461
-1.5948
4.8275
-1.8964
-4.6958
-3.787
-1.5831
4.6759
6.0815
5.7784
7.1837
7.0323
0.5591
1.277
0.0967
-0.0477
1.6501
1.6826
-0.9134
2.14
2.9452
2.6706
0.0565
-0.1641
-3.2729
-1.6105
-3.8878
-2.6386
-3.0112
2.828
3.8188
4.0858
5.2009
3.9005
-2.4404
-2.3688
-0.8505
-2.4731
-4.9946
-1.7533
-1.3466
-1.8809
-5.739
-1.3251
-4.1205
-2.2661
3.7024
6.214
8.1601
7.8904
-1.8886
1.2176
1.4063
5.2283
1.6319
1.7091
-1.4472
1.9014
1.247
1.1746
2.0203
3.0096
1.9098
-0.5191
0.8896
-1.217
0.2112
-0.5816
-2.5942
0.1046
-2.7058
3.8514
3.0312
0.4053
2.7511
-1.1747
-0.6605
-3.7582
0.7241
-3.9242
-0.1945
-4.9839
-0.0478
0.6471
-5.0635
-0.7746
-0.1709
-1.3309
-0.7274
-1.3071
2.945
0.2097
1.3383
0.1041
1.8375
3.0915
3.4338
2.2731
2.593
0.9084
0.4624
-0.7591
3.733
3.6084
2.7281
2.37
4.043
-0.3296
0.4739
2.8371
2.5699
3.7248
-1.9568
-0.2175
-1.1812
-3.7126
-1.1915
1.2711
-3.9952
-5.883
-0.1089
-6.0254
1.129
5.7309
-0.8229
0.2777
-0.709
-1.7404
-2.1772
0.9853
-0.8837
-1.2345
-1.7507
1.0794
-1.8634
-0.9902
0.417
-1.9108
1.3577
-2.1502
-1.6848
-0.9056
-1.1724
0.2829
1.9825
1.5313
0.0343
2.3378
-1.3184
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-3.22
1.6411
1.6121
-3.2843
1.924
0.8309
3.5135
-1.9191
0.9404
0.2451
3.1002
3.892
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1.5511
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0.9023
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0.2724
-2.968
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2.4138
1.214
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-2.7146
-1.2067
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2.8736
1.624
-0.6682
-0.0652
-2.8574
-4.0532
-3.6266
1.5518
2.7231
2.7027
1.3421
1.1779
-3.8345
-3.5343
-3.5522
1.8891
1.3132
4.1488
-2.9727
0.8554
3.3957
-1.5453
4.8065
-0.4416
-0.7962
2.532
1.3777
-0.8627
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CF900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
123.704
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.837
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10290309 65 18194690272171718430
10305334 12 17345770576632132467
10928967 22 18334010610434707346
11387372 6 17844830117709793974
11607047 403 18118684315177936553
12156800 1 16304340560831362529
12608794 3 18341625805955315453
13135754 10 17676779668992168425
13690498 29 18260831518788631876
14114206 34 16371266905515783140
14856354 85 17168152195494745792
14950920 106 17916586591194434538
15484559 13 16957285510594769973
20764821 26 17605563364880149258
22907989 373 13985202467241385995
3383291 50 18335126575743973607
5080951 261 17678712615340325268
508706 21 18338782482177302270
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
783.36
12.12
5.58
3.76
30.34
2.7
-1.16
4.24
-4.58
-5.44
4.02
-4.65
-1.56
1.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1693.984
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
432
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
37
21
18
34
56
32
36
2
16
33
8
35
38
15
49
10
27
25
11
4
51
42
47
19
17
40
20
13
3
55
52
14
45
39
31
58
6
46
5
57
48
7
43
53
44
22
24
28
54
26
29
30
12
50
23
41
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
49
1 -0.19
10 0.3
11 0.27
12 0.3
14 -0.24
15 0.71
16 -0.05
17 0.42
18 0.05
2 -0.56
20 -0.14
21 -0.15
22 0.28
24 0.41
25 0.27
26 0.26
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.19
39 -0.15
4 -0.68
40 -0.15
5 -0.66
6 -0.81
66 0.15
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.15
74 0.4
75 0.15
76 0.15
77 0.15
78 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 cation
1 7 cation
5 7 14 16 19 21 rings
6 18 20 27 29 33 34 rings
6 19 21 28 30 32 35 rings
6 31 36 37 38 39 40 rings
40
3
3
0
0
0
0
0
1
1