60183760
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78
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73
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25
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31
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9
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14
42
1
1
10
1
9
13
43
1
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12
6
23
24
46
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10
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-0.1824
3.5279
6.1751
-2.5839
-3.8337
2.7343
0.3309
-1.6176
1.882
0.5353
1.6958
4.0251
-0.3946
2.7055
1.3056
2.6006
0.8123
-0.4868
-0.0784
1.5595
-0.7629
1.1615
5.1071
4.3797
0.457
-1.4535
2.7124
-1.9606
1.941
-1.6596
-2.7781
-2.6563
-2.9051
3.4724
3.0877
-3.6981
-4.2214
-4.2858
-5.3326
-5.3969
-5.9203
2.4506
0.7462
0.7209
1.7015
3.9447
-0.6327
0.0735
2.7368
3.7406
2.293
-0.9525
-0.1731
4.7238
5.5216
4.6277
5.2544
3.555
-0.4389
1.3302
0.5521
-1.2754
3.0296
-2.1591
1.6577
-1.4913
-2.623
-0.8701
-3.4031
-3.8455
4.3622
3.6763
6.8367
-3.7626
-3.8813
-5.7364
-5.8539
-6.784
-1.293
2.0772
-1.2358
-1.5409
-3.0437
-0.0251
2.232
-3.5551
-2.0321
-2.4542
-1.0716
-0.4084
-3.1981
-3.2647
1.6333
1.2663
1.5488
2.1505
-1.0126
0.9671
2.5558
-0.2345
-0.3737
0.508
2.5366
2.3997
1.6361
3.1821
-0.7294
-4.8591
-2.7451
3.025
3.4076
1.1229
-0.0599
-0.6952
-0.234
-0.3133
0.6094
0.53
0.9913
-1.5043
-3.1081
-0.5812
-1.6124
-1.4206
-2.5683
-4.1084
-3.9885
-2.9967
-3.7679
-0.4138
-1.9423
-0.7342
0.6274
1.5305
0.1161
0.561
2.176
2.0431
3.6204
2.1105
2.5676
3.4899
-1.6499
-5.6426
-5.0324
-4.893
3.2132
3.892
1.6483
-0.4613
-1.1979
-0.5064
-0.6693
0.9732
0.8283
1.6497
-0.6978
1.0704
1.5001
0.6955
-0.5449
1.6415
1.3179
0.0505
0.384
-0.2578
1.5831
2.2013
0.7007
0.7772
0.554
1.0921
-0.7418
-0.7532
-2.092
-1.8482
0.5523
-2.4747
1.124
3.3654
2.7309
-1.7513
-2.2947
0.9157
-3.5361
-0.6242
0.0126
-1.4042
-0.0889
-3.344
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0.6934
-0.5144
1.8993
-0.5165
1.8974
0.6894
-0.3895
-1.1143
1.5323
2.5372
2.6137
1.5643
1.0895
-0.0445
1.0023
1.6572
-2.3684
-2.6666
0.1636
0.9708
3.0693
3.8972
4.0851
3.2434
3.16
2.8363
-2.7832
-1.83
1.9368
-4.0419
0.1203
-1.1097
-1.3798
-2.1709
0.1608
-3.6779
-4.7834
0.7885
-1.4612
2.8427
-1.4568
2.8363
0.6879
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039654D000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
127.8516
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
10032420 55 17413344327812928645
11135609 12 17750240210044993001
11421498 54 16879931878404250629
11513181 2 18055895628930216359
12156800 1 18339938047523140798
12422481 6 18335973207870590232
12633257 1 18343014523690911009
13165054 342 18192432090094282828
14004853 49 18192170229943134561
15328829 1 17749400277961486668
19315092 285 15792598360219373099
20764821 26 18335133237412413735
23419403 2 16916247493597574566
24941158 1 16415214393841738758
3052486 1 18264782123621682541
392239 28 17911225135878825019
513532 50 17632303349975078175
550186 7 16757194683754488040
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
799.47
9.77
4.73
3.47
4.7
3.36
-1.8
0.04
4.61
2.96
-0.09
-5.12
-1.22
-0.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1730.372
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
437.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
2
75
23
64
59
67
17
51
39
68
55
60
74
31
13
15
43
18
40
52
30
6
53
35
33
41
19
70
5
61
28
14
27
8
50
25
4
21
66
22
58
24
12
44
63
48
65
9
54
76
71
56
7
16
62
45
49
34
3
73
26
29
10
37
32
36
47
72
42
69
46
20
38
11
57
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
51
1 -0.56
10 0.28
11 0.3
12 0.3
13 0.3
15 -0.24
16 0.71
17 -0.05
19 0.42
2 -0.57
20 0.05
21 -0.15
22 -0.14
23 0.28
25 0.26
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.3
31 0.78
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 -0.15
4 -0.23
40 -0.15
41 -0.15
5 -0.57
6 -0.66
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.4
74 0.15
75 0.15
76 0.15
77 0.15
78 0.15
8 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 7 cation
5 7 15 17 18 21 rings
6 18 21 26 28 32 33 rings
6 20 22 27 29 34 35 rings
6 36 37 38 39 40 41 rings
41
3
3
0
0
0
0
0
1
1