53348004
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8
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1
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60
8
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38
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1
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1
14
5
19
24
43
3
1
2
5
10
1
2
3
4
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5.1703
0.7455
-5.6983
-7.9034
2.7595
3.1314
-0.7981
-1.699
-1.2795
-2.587
3.4837
2.9479
3.423
3.5412
3.6641
4.1372
3.3895
3.6041
4.6846
2.8945
2.596
1.402
1.2172
4.053
1.3748
4.1976
5.4835
0.6723
-2.8052
-4.112
-4.2773
-5.2189
-5.5493
-6.4909
-6.6561
-4.5167
-8.9809
4.5404
2.4022
3.9138
3.0785
1.8766
2.9113
3.2143
4.7123
5.2129
4.0184
4.4657
4.1837
2.5663
5.3986
2.5349
3.0637
3.3839
3.0863
0.811
0.5109
0.8289
1.0448
2.2142
6.2631
5.9845
4.8366
3.4787
5.044
3.7002
0.709
1.0965
-3.3946
-5.1207
-7.304
-4.8217
-4.0507
-3.8169
-9.8968
-8.8757
-9.1091
-1.2151
1.7106
-1.7855
-0.3017
0.8841
-2.1076
1.0375
0.3367
2.0559
2.0389
1.2886
0.5657
2.8082
0.246
1.0194
3.2594
-3.4679
2.5349
1.1347
-3.7385
-4.4681
-4.0134
-4.5219
-1.0831
1.1511
2.4883
0.4092
0.6995
1.0011
0.6641
-0.4084
1.4089
-0.7361
1.0813
0.0088
-2.4952
0.5095
1.0143
3.1979
3.3133
-0.5165
0.7213
0.0076
0.5324
0.6979
3.0672
4.3414
-3.6552
2.8312
2.8404
1.3522
-4.2002
-5.458
-4.637
-2.918
-5.5384
-3.8775
-3.0893
-4.7361
-1.892
1.0643
-0.486
0.1095
2.9853
3.1665
2.3607
-0.3871
1.1981
-0.9647
2.25
1.7033
-3.2948
-2.9798
-1.8582
0.1215
1.5483
0.428
0.1037
-0.7249
-1.5691
-0.7573
0.1221
0.7615
1.4729
0.77
2.1991
1.9708
-1.0586
-2.2972
-1.2308
1.1508
-3.5665
-2.5022
0.3583
-3.7351
1.6847
-1.0567
1.1907
-0.8951
0.535
0.5991
0.1773
2.2131
2.7717
1.4492
1.1141
0.6325
-0.2441
1.0397
-0.7133
0.5701
-0.3063
-1.9359
-0.2929
-0.9778
-1.2664
-0.3965
-2.1818
-2.4521
2.0129
-4.4392
-3.5282
-2.4043
-2.6298
0.4386
-4.6166
-3.9167
0.8815
2.2503
1.1209
-1.4527
-1.7542
0.5541
1.071
-1.0358
-1.6355
1.1382
3.1764
2.3935
3.6035
1.5633
2.3662
3.1818
1.5584
2.3259
-0.5393
1.7218
0.9284
-2.6192
-1.071
-2.4877
-0.751
-0.6238
0.7918
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E06A400000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.6471
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.826
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11135609 149 17607785236934513234
11796584 16 17561083592677418633
12539747 167 17393615005530165874
12728209 76 17749102284656625581
12758862 65 16343410795538077306
12788726 201 17616822467080518314
13533116 47 18270963440538333371
1361 2 18410290294098730106
14092694 8 17822557409106922055
15001296 14 18272642438076624083
15183329 4 16950561056835940033
15250474 111 18343864407745995695
15264996 154 18200323121717288407
15448158 6 17695907731521900938
15799311 1 18202571670461379523
16114785 44 16050368029902728944
18365409 1 18269271425957786366
19315092 285 17986101916786146338
21223535 225 16879047682483458565
21304303 282 17322969201792029636
25222932 49 17560220535593542053
3044373 193 17240486914192601993
4073 2 18200020893557595699
4093350 32 17821732745316057269
44317340 157 16732988665076150953
46194498 28 17821731606775001895
463206 1 18272081721553669803
474144 1 18341620265600894255
513532 50 17846786178738546782
5223283 242 17317034746378212405
54076057 255 9583232898749448346
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
708.08
18.18
4.95
3
44.63
7.03
-1.73
-3.41
-1.93
-7.6
-1.33
-4.76
-2.51
-3.95
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1481.204
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
400.4
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
5
35
93
114
127
85
59
98
16
29
131
65
20
45
7
14
125
95
68
41
79
51
58
43
15
117
21
31
134
75
53
111
25
135
89
47
17
106
109
86
42
33
18
119
3
52
110
77
132
67
87
32
61
103
48
122
56
28
24
120
88
76
113
19
55
84
12
4
104
126
121
38
94
8
63
23
102
123
40
116
46
57
112
96
11
36
13
49
54
37
129
97
50
73
118
60
72
6
108
69
22
100
30
107
64
78
124
115
44
82
133
10
90
92
66
27
62
70
101
80
71
99
2
9
26
105
81
130
39
91
128
1
34
74
83
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.57
10 -0.23
11 0.3
14 0.36
17 0.3
2 -0.57
24 0.57
25 0.57
28 0.32
29 0.46
3 -0.36
30 0.05
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 0.08
36 0.28
37 0.28
4 -0.36
5 -0.66
6 -0.73
60 0.37
69 0.15
7 0.58
70 0.15
71 0.15
8 -0.71
9 -0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
14.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 19 26 27 hydrophobe
3 8 10 29 cation
5 17 20 21 22 23 rings
5 7 8 9 10 29 rings
6 11 12 13 15 16 18 rings
6 30 31 32 33 34 35 rings
37
1
0
1
0
0
0
0
1
2