69707945
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48
8
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9
17
10
29
48
29
6
7
11
8
10
9
12
9
13
15
14
30
16
31
32
33
34
16
35
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37
38
24
25
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39
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42
29
26
43
27
44
28
45
28
46
47
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1
1
1
1
1
2
1
2
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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48
-2.7044
2.4422
5.4632
6.8262
-0.0893
0.5915
-1.4155
-0.2917
-1.5578
1.9857
0.3985
-2.299
0.0187
-0.4381
2.9853
-1.8304
-2.9905
-4.3237
2.7908
4.1061
3.7168
5.0321
4.8375
-4.4022
-5.485
-5.6419
-6.7247
-6.8031
5.8026
1.4452
-3.3406
0.4568
0.7218
-0.8841
-0.1049
-2.4856
-2.2031
-2.9982
1.9313
4.272
3.5277
5.8979
-3.5045
-5.4368
-5.7031
-7.629
-7.7685
6.1204
0.0509
2.3697
-2.9825
-2.7801
2.3759
1.394
1.9778
0.378
0.7449
1.451
3.5849
2.8613
-0.8729
4.414
0.432
4.029
-0.8634
-1.5056
-0.2186
0.1379
-1.1635
-0.8071
-1.4578
-2.6919
-0.9158
-3.2883
-1.5121
-2.6983
-2.4433
3.8223
2.5877
-1.6105
-0.6959
-1.3136
5.3619
4.7157
-1.6258
-0.3268
0.0008
0.6295
-1.6448
-1.0233
-3.1595
0.0096
-4.2116
-1.0525
-3.1624
-3.6458
0.5305
1.7364
-2.0024
-0.1947
0.0076
0.6908
-0.1309
0.9868
0.469
1.0215
-0.4894
-0.8164
1.7108
-1.1345
0.5442
-1.2974
-0.5392
-0.2913
-0.6742
1.3208
-1.116
0.8792
-0.3392
0.4384
-0.7904
0.6689
-0.5596
0.1699
-0.7992
-0.345
-0.946
1.031
2.5311
2.1467
-1.5392
-1.8224
-0.5933
-1.4964
-1.3017
2.2757
-2.0714
1.4996
0.8343
-1.3582
1.2376
-0.9476
0.3497
-2.3034
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0427A8A900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
90.8733
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.906
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190108 129 18262252032182833955
11297750 10 18341040861870393928
11796584 16 17978790113454616226
11809386 21 18263358084518715626
12166972 35 17821451278439008686
12342043 65 18130784530308137970
12422481 6 17775283876479477143
12623949 98 18131078176947852486
13009979 54 18270690865520330833
13540713 4 18269253738755103408
13673619 4 18131072627897689026
13690498 29 18338798918874322910
13782708 43 18202280282019758266
13785724 45 18337396036679496309
14068700 675 18040997328193611708
14347332 77 18262514776285303386
15324884 4 17984670412945570208
15420108 30 16969686274968623329
15475509 8 18408324380941786641
15530120 55 17684130957198079030
17909252 39 18192714664366525337
1813 80 18337393841677122193
18393751 57 17694762409846910264
19301676 85 16827565012622694903
1979834 28 17980189004992082241
20775438 99 17831572446324166931
21033650 10 17240758437688072069
21307412 95 18339355250436226189
21365058 113 18115029718483053205
21682296 61 18341333383735188919
21703447 108 18409156724033976208
21716022 299 18043265710655332197
22393880 68 18194115219131591274
23379529 103 18337672039662442243
23536364 44 18115290221155478437
23559900 14 18192422194879477515
244849 19 17702355426093072824
24771750 20 17031641504926070997
255183 451 18264208192122921615
2838139 119 10809612749106013315
3004659 81 18040150751248013150
3103668 31 18114732734802118653
4144715 1 18043811099499497747
44062 13 18194682571157127892
5718773 13 18341612560804442386
70251023 43 18410294718125606256
7970288 3 18409730685661870307
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
568.35
15.52
5.24
1.39
5.09
4.42
-0.04
-24.11
3.02
1.4
2.05
-1.32
-0.03
2.88
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1257.902
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
303
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
4
83
52
64
76
88
89
10
51
50
73
68
77
17
75
16
30
22
32
59
34
2
7
67
39
66
12
31
38
6
58
61
63
21
60
28
14
62
37
54
82
70
79
13
36
27
84
86
40
74
35
53
26
47
49
25
41
23
65
69
55
78
48
33
24
18
56
85
45
15
8
80
19
87
57
5
46
72
20
44
43
71
81
29
42
11
9
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
43
1 -0.34
10 0.57
11 -0.18
12 -0.11
13 0.18
14 -0.15
15 0.09
16 -0.15
17 0.42
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.63
3 -0.65
30 0.15
31 0.15
35 0.15
36 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.5
5 0.33
6 -0.24
7 -0.2
8 -0.18
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
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 4 acceptor
1 5 cation
3 3 4 29 anion
5 5 6 7 8 9 rings
6 15 19 20 21 22 23 rings
6 18 24 25 26 27 28 rings
6 5 7 11 12 14 16 rings
29
0
0
0
0
0
0
0
1
1