69852472
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10
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56
-2.5471
3.6703
-3.5522
-5.7883
-1.804
5.9567
-1.6448
-1.8634
-1.9357
-3.3417
-3.2677
-4.5262
-4.1404
-5.1125
-2.7709
-6.7059
-6.4221
-0.4111
0.1524
0.397
2.332
5.7473
4.293
1.5238
1.7685
5.8765
5.9065
6.0264
6.0723
6.1116
-2.2998
-0.6122
-1.1994
-1.8225
-1.7014
-1.1199
-4.0924
-3.4675
-3.3374
-4.014
-4.8634
-7.7119
-7.1962
-2.1298
-0.408
-0.0293
6.269
6.2563
4.2569
3.7923
1.9184
2.3936
5.8375
6.0528
6.1346
6.2052
-1.9335
-1.9265
1.4142
0.8063
-0.9156
0.0999
3.5527
2.8926
2.5613
1.978
2.3026
0.4173
-0.903
-1.8875
-1.2913
-0.1786
-1.5267
-1.1726
-1.8865
-0.7119
-1.6794
-1.5878
-2.0359
-2.14
-0.9654
-0.1427
0.8442
2.1652
1.3957
2.4547
4.4268
3.9104
1.7484
3.0539
3.6234
2.0985
2.7552
1.2076
1.7502
3.1059
-2.9388
0.1551
-2.2771
-0.3978
-2.2805
-0.1537
-2.203
-1.7499
-3.0831
-1.4103
-2.724
-0.6032
0.6081
2.9676
1.5682
3.477
-1.473
0.4342
-0.0949
0.3289
0.5064
0.994
-0.4374
0.9183
-1.5578
-1.4359
1.0378
0.0399
-0.1274
0.0106
-0.4354
0.4555
0.3076
0.4884
-0.5692
1.5278
0.4522
-0.7502
-0.845
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1.5097
-0.3336
-1.3057
-0.8885
1.3615
0.4688
-0.5352
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-1.5211
-2.5299
1.7184
1.0556
-1.6256
-2.2067
1.9828
1.0701
-0.1078
0.6876
0.4204
1.3199
-1.4051
2.3574
-0.0062
-1.7076
-1.1666
-1.596
-1.4137
2.3214
-2.3621
-1.6197
2.4309
0.8169
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0429DD3800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
104.0532
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.748
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10838868 160 18056469776644106808
11101153 10 18409451388306905621
11796584 16 10951756478863678270
11991303 11 17203325645571890182
12596602 18 17530959159740164483
12664476 115 18409730639059879718
14394314 77 18409457968598463813
14415361 192 16733249218819173301
14739800 52 18113887244270918154
15001296 14 18042405918733004396
15183329 4 17489314100655878194
15276724 80 18412829053561868903
15419008 145 18261943052473092016
15575132 122 18334573508389260101
15685185 35 17607256643236882756
15961568 22 18334858329113969204
17844677 252 18338522928539707094
18393751 57 18340496590872446535
19377110 9 17530676589525869594
19611394 137 17970922278449649979
21315764 268 18336263445208188990
21859007 373 10951510162368499011
23516275 100 18189897690118174828
3117164 225 8574422128384596658
34797466 226 18131078125503599678
3552219 110 18059308616902973131
3918712 181 18335137635570448172
44317340 157 18272368655501872078
46194498 28 18201726102869610350
469060 322 16950286161426892989
497634 4 18059863813865632529
5081480 168 16486960813304318952
550186 72 18335983090939511133
7237137 82 18272930518269339755
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
585.72
18.54
3.66
1.35
12.14
2.47
0
2.42
0.05
-0.08
-0.55
0.73
0.34
0.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1258.111
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
319.6
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
54
20
38
35
53
55
50
57
5
28
36
46
9
24
27
44
25
21
37
26
47
58
43
19
14
49
11
31
60
48
33
12
8
51
56
7
52
59
22
16
2
15
45
42
13
41
34
32
18
23
17
4
39
29
6
40
30
10
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.57
10 0.37
11 0.37
12 0.41
13 0.09
14 -0.15
15 0.54
16 0.16
17 -0.15
18 0.12
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.14
23 0.28
24 -0.15
25 -0.15
26 0.17
27 -0.15
28 -0.15
29 0.16
3 -0.84
30 -0.15
4 -0.62
41 0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
5 -0.55
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
1 5 donor
1 6 acceptor
6 18 19 20 21 24 25 rings
6 3 7 8 9 10 11 rings
6 4 12 13 14 16 17 rings
6 6 26 27 28 29 30 rings
30
0
0
0
0
0
0
0
1
4