69688507
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5
10
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3
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11
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62
-5.391
5.1294
6.0336
-3.4442
-2.7816
-1.2134
0.8741
0.4321
2.0956
-2.9595
-4.1552
-1.9471
-2.3018
-1.588
-3.7163
-3.6655
-4.6845
-5.1767
-4.1827
-1.481
0.0947
2.1273
1.6929
2.5971
3.0035
3.9094
4.31
4.7637
4.5859
7.0394
-2.3855
-1.0511
-4.8081
-4.7738
-3.0166
-1.9584
-1.0223
-0.9417
-4.6004
-3.2707
-5.5123
-2.7327
-4.381
-4.5609
-2.5062
-3.4422
-6.1316
-4.4679
-4.4049
-2.4557
-0.7306
-1.4496
2.6031
4.2874
1.3842
3.0467
5.3735
3.7494
4.3241
7.996
7.1213
6.8161
-2.7752
-2.2532
0.3718
-0.7668
3.0354
-0.0193
-0.7628
1.5836
3.1903
0.6113
1.5515
0.7653
0.8953
2.2286
2.9865
-1.2854
-0.859
-2.3032
-2.7193
-1.2975
0.2841
-0.4796
1.8317
0.8427
-1.4971
1.1268
-1.2227
0.0906
-3.5693
0.4149
0.4817
0.1489
1.6271
1.2272
0.8272
1.9345
2.6696
2.2792
3.5818
3.456
-0.2955
-1.3923
-0.6878
-0.5357
4.0025
-3.396
-2.3663
-2.9642
-3.0888
-1.3047
-1.4841
-2.1244
-2.5054
2.1438
3.8646
3.4178
-4.2619
-3.705
-3.8357
0.6428
-0.5535
1.2003
-0.5269
-0.7641
-0.8663
-0.0002
-1.7175
1.5229
0.7681
1.0935
0.6601
-0.044
-0.2918
-1.1965
1.3165
-1.4657
-0.5939
-1.3572
0.7824
0.8038
-1.286
2.1919
1.1074
0.3715
0.6918
0.3151
0.002
-0.1012
-0.4131
-0.4648
-0.6827
0.1449
-2.1614
-1.103
0.5871
-1.1375
2.145
1.3741
-0.6425
-2.3496
-0.8492
0.2906
0.3374
-1.9196
-1.9323
1.8193
-1.8857
-0.8415
1.3359
1.3176
-2.2925
2.6891
2.9687
1.4747
0.0591
-0.1601
0.9178
0.9213
-0.9978
-1.3767
0.347
-0.333
0.6485
0.874
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04275CBB00000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
131.5635
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.932
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17968093170152548552
11089746 13 12757423999175865378
12422481 6 14835584474094485005
12623949 98 18056775423285081775
12633257 1 16055759931445505335
13690498 29 18410011035535744351
13782708 43 18260828198731699426
13944108 23 16459934486761270629
14347332 77 18411696599735554971
14910302 57 18340758299981509715
17357779 13 17968375753452588177
18393751 57 16976435051955120649
20739085 24 10231752297706284434
221357 26 18409166627658789753
22393880 68 18262234409283489522
23559900 14 18340758304472214569
23569914 152 17763149507579395903
25222932 49 18201998863473761222
2838139 119 11602810324683548135
4058900 60 17690560780911957241
44062 13 18338514119324048967
46194498 28 18260831557211502316
497634 4 18273222984347007369
508706 21 18040438784649840874
5283173 99 18115308861350732080
531348 171 18263081011619693570
57527295 17 17968944072384421826
6287921 2 18263080092497030413
70251023 43 18267862959925011137
7399639 24 18125423461444957729
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
569.89
13.92
3.62
1.49
12.36
0.41
-0.18
6.77
3.23
-1.98
1.18
-1.26
0
1.37
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1218.647
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
313.5
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
6
44
46
56
18
55
45
54
58
39
51
19
23
49
47
34
61
57
22
53
42
59
1
13
50
62
38
40
20
48
31
33
37
3
60
52
30
35
28
11
21
25
36
2
41
15
26
9
14
27
8
5
29
17
24
12
43
4
16
7
32
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.56
10 0.27
13 0.37
14 0.27
15 0.27
16 0.27
17 0.27
18 0.28
19 0.28
2 -0.36
20 0.37
21 0.72
22 0.31
23 0.41
25 -0.15
26 -0.15
27 0.08
28 0.08
29 0.28
3 -0.36
30 0.28
4 -0.81
45 0.36
5 -0.9
53 0.15
54 0.15
55 0.4
56 0.4
6 -0.84
7 -0.62
8 -0.62
9 -0.9
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
1 9 donor
4 6 7 8 21 cation
6 1 4 16 17 18 19 rings
6 22 24 25 26 27 28 rings
6 5 10 11 12 14 15 rings
6 7 8 21 22 23 24 rings
30
0
0
0
0
0
0
0
1
3