58918854
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1
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1
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1
1
1
1
1
1
1
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24
4
5
6
10
10
10
21
20
19
14
32
33
19
24
38
12
13
14
25
26
15
16
17
18
19
27
17
28
18
29
30
31
23
36
37
22
34
35
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41
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43
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46
47
1
1
2
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1
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1
1
1
1
1
1
14
8
11
19
27
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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-3.0919
-3.0369
-2.6798
-2.2486
-2.6943
-4.5701
4.3498
5.5057
3.262
-2.2788
3.4253
-0.8103
1.9373
4.0714
-0.3264
0.0796
1.0474
1.4533
3.9296
-3.409
-2.4736
-1.57
-2.8652
2.9934
3.6049
3.895
3.6161
-1.0057
-0.282
1.4126
2.1318
5.9134
5.6502
-3.522
-2.2626
-3.3031
-4.4701
2.9083
-2.9568
-0.5187
-1.7644
-1.721
-1.7998
-3.4006
3.8197
2.8609
2.0748
0.3842
-1.5773
0.3245
1.7477
-0.507
0.5755
1.4047
-1.1326
1.1235
-0.4496
-1.4203
-0.701
-1.1682
-0.8422
-1.8592
0.2236
-2.0926
-0.0099
0.6764
-1.7062
2.8513
3.9923
-2.3605
2.523
-2.5028
-1.0022
-1.2959
-2.5903
1.129
-2.9976
0.7156
-0.8247
-2.1408
3.1563
2.5676
-2.3914
-1.4726
0.4556
-1.6869
3.6904
4.2793
4.8648
-2.5862
-3.2882
3.1352
2.6808
2.7891
-0.2421
1.1502
2.1368
-0.4682
-1.5358
-0.0564
0.4367
-0.431
-1.592
1.0946
0.8409
1.0313
0.908
-0.4267
0.4228
1.5781
0.3611
1.5164
-0.4613
-1.7774
0.3908
-0.0256
-3.0294
-1.8216
0.8937
1.7423
-1.3146
-0.0056
2.0572
-0.1172
1.9561
-1.3134
-0.389
0.317
1.4248
-0.9341
-1.9091
-2.2701
-3.8878
0.0296
-1.0643
0.6161
-2.9142
-3.25
-1.4513
-2.8943
-1.2922
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
038307C600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
27.5512
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18334855038920801809
12173636 292 18333736801277969203
12507557 5 17748829622583450560
12596599 1 17274547632167746697
12670546 177 17917706929002674710
13583140 156 16515957151248038394
14251751 93 18270116812316365020
14251764 30 17628063813913006439
14863182 85 15468546148569392791
17349148 13 18114727279496560034
18186145 218 17676488350208715970
19930381 70 17829625202482925704
21033648 29 15430027747475581454
21421566 26 17987783216198950141
21864079 5 18334016051693462600
22749437 52 18040718099569712252
22907989 373 18264770041900401439
23227448 37 18043820792507903209
23419403 2 17462830310586800787
23557571 272 17895776057053373499
23559900 14 17968096404801460738
3388396 114 18264203797870978508
474 4 17603594010452101656
4921388 177 16845578629536844399
531348 171 18127690422909968118
58807428 26 8285377113043564055
633830 44 18260831488307506426
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
449.77
9.02
3.33
2.09
6.6
3.09
-1.04
-0.29
-2.98
-1.75
-1.24
-1.21
-0.8
-2.3
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
895.04
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
269
Conformer
RMSD
7
2012.02.08
1
Diverse Conformer
ID List
6
2012.02.08
1
79
14
34
101
106
130
49
76
99
29
111
55
113
62
74
35
57
86
16
102
121
42
94
84
128
66
92
48
18
33
80
115
30
65
46
24
119
9
81
122
97
10
85
96
117
91
98
40
59
87
104
5
109
77
124
116
12
95
125
88
50
78
58
53
131
127
107
7
129
15
71
63
21
17
120
61
54
118
22
112
39
8
73
70
32
123
51
93
90
44
56
126
110
60
100
108
25
83
47
72
45
6
82
67
31
105
89
103
75
26
69
27
64
43
2
13
114
38
11
36
41
28
20
19
52
37
4
68
3
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 1.24
10 0.82
11 0.14
12 -0.14
13 -0.14
14 0.33
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.34
20 0.28
21 0.28
24 0.3
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.36
33 0.36
38 0.37
4 -0.55
5 -0.55
6 -0.7
7 -0.57
8 -0.99
9 -0.73
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
6 12 13 15 16 17 18 rings
24
1
1
0
0
0
0
0
1
2