11954042
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6
1
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56
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55
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
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1
1
1
1
1
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1
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1
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1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
5
1
6
7
25
3
1
6
1
5
8
26
3
1
10
2
12
9
31
2
1
8
6
29
9
30
10
2
1
11
7
32
15
17
39
1
1
19
17
48
21
20
51
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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56
2.1029
-2.7506
3.54
3.0584
0.9927
0.8697
0.4738
0.0277
-1.3023
-2.1338
0.9731
-3.2258
-2.6711
-3.7266
1.6343
-3.1942
1.9578
-4.2753
0.9122
1.3765
0.6528
0.6552
1.3378
2.715
0.9882
0.8422
0.6322
-0.6168
0.5378
-1.8201
-1.5151
0.7701
-3.7236
-4.0088
-1.8481
-2.2625
-4.5695
-4.12
1.9415
-2.3567
-2.8139
2.904
2.1643
-3.3635
-5.118
-4.6516
-3.8737
0.3535
2.41
1.4598
-0.122
-0.3518
0.5335
0.7385
1.4212
4.4332
1.9752
3.7614
0.7646
0.6065
1.5383
2.6875
0.177
2.522
2.6978
2.5162
-0.925
1.4621
0.0346
-1.0437
-2.0037
-2.468
-2.2443
-3.4995
-3.0892
-2.1646
-3.054
-0.8342
0.077
0.506
1.7597
3.6853
-0.0323
0.2024
2.2381
2.9932
2.2412
-0.841
1.6193
1.5864
-0.0951
-0.1152
-0.8948
-0.9155
-2.7612
-2.6273
-2.6104
-2.8014
-1.3094
3.9898
-3.3855
-3.401
-4.5108
-3.7961
-1.996
-2.7079
-3.7024
-1.0545
-0.2953
0.9796
-0.4539
1.0396
-1.9085
1.0283
3.4762
1.2608
-2.7029
-1.7449
-2.3496
-0.5711
-0.5314
0.7071
-3.2394
0.4826
0.5684
0.3043
-2.7933
0.4666
-1.3476
0.1814
-0.6809
1.604
0.6349
1.8525
2.8712
2.4314
-3.7619
-2.1707
-1.2921
-2.4769
0.3462
-1.4415
1.5685
-4.3039
-0.4832
1.2422
-0.1428
1.5732
0.9906
-0.7119
-3.5101
-0.2214
1.4845
-1.3254
-0.8215
0.3082
0.8707
-0.8418
0.2997
-1.2904
1.2841
2.5542
1.0351
2.2244
0.9087
3.0305
3.8263
3.178
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00B6677A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
16.9997
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.73
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10816530 145 17030175761789665818
11112662 9 15910216550515776995
11244481 83 17842551838778741144
12156800 1 18411707586514956334
133893 2 16298674966186050873
14114207 22 16446138278991070016
15664445 248 18055650657570799817
20600515 1 17605528030094131379
23419403 2 17632308834758941974
35225 105 15694573625125776077
3524813 1 14945894782290466905
469060 322 17254491427743866810
539174 4 13538196886715285340
58250162 1 18263663787231609887
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
470.43
5.53
4.93
3.74
5.91
0.3
-0.58
-1.91
-2.1
2.89
0.93
-5.19
0.08
-0.29
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
903.693
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
285.8
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
46
4
84
74
48
68
86
115
102
106
16
93
22
103
75
49
51
23
59
28
82
65
99
78
56
2
47
70
63
37
15
113
53
123
40
122
31
76
19
79
36
3
87
117
42
107
34
20
43
39
72
10
114
90
27
101
45
8
18
17
104
29
112
60
97
91
61
62
119
71
52
26
12
6
105
25
69
85
35
50
120
58
54
5
108
32
55
13
38
88
94
110
64
98
92
118
30
81
83
14
121
116
11
77
33
111
44
7
80
24
9
41
73
96
109
89
100
95
57
66
21
67
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.3
10 0.42
11 -0.29
15 -0.29
17 0.28
19 -0.29
2 -0.68
20 0.14
21 -0.29
23 0.06
24 0.66
25 0.1
26 0.1
29 0.15
3 -0.65
30 0.15
32 0.15
39 0.15
4 -0.57
44 0.4
48 0.15
5 -0.05
51 0.15
56 0.5
6 0.09
7 0.23
8 -0.19
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 12 13 14 16 hydrophobe
4 20 21 22 23 hydrophobe
24
3
1
2
3
3
0
0
1
1