11954043
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8
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1
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8
1
6
13
30
1
1
10
2
11
14
33
3
1
11
3
10
15
34
3
1
13
8
37
14
38
10
2
1
17
15
44
18
19
48
1
1
22
19
55
23
20
56
1
1
2
5
10
1
2
3
4
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59
-3.5602
1.6145
1.7836
-1.2327
-1.591
-3.6164
-3.0039
-2.8682
-3.7856
1.0375
1.871
-3.1966
-1.4454
-0.3916
3.3588
-3.9581
4.0683
4.2822
3.8641
1.0643
1.2884
2.9151
1.6671
0.6633
-0.8284
-3.6721
-4.658
-1.9713
-2.9632
-2.9035
-4.826
-3.8086
1.1035
1.4396
-2.1454
-3.2221
-1.282
-0.5684
3.4615
3.8692
-3.919
-3.5214
-5.0086
4.4381
-3.0853
1.121
2.1112
4.8241
4.7668
3.4961
-0.0117
1.412
2.3646
0.8799
3.2709
1.0532
1.1321
0.8722
-2.2059
-2.835
-3.4731
-2.8422
0.5378
2.487
-0.9946
-0.3064
-2.2532
0.9354
-2.2674
-1.8203
1.6108
-1.974
-2.5606
-1.6257
2.8767
-0.8386
0.4863
1.5129
1.9502
2.6179
2.5165
2.7097
1.867
1.683
-0.2782
-1.2661
-0.0083
-1.0229
-2.9886
0.6531
1.6542
-1.5087
-0.9062
1.8639
0.9165
-1.2473
-3.2957
-1.1187
-2.5915
3.6042
3.3413
2.655
-1.4244
-3.6451
-3.7188
-3.6704
0.8723
2.057
1.049
1.8742
0.9137
2.7193
3.6365
3.1281
3.4738
0.8775
2.3977
0.4232
1.3924
0.9693
-1.7569
3.5364
2.4184
-0.1744
-1.4024
0.2898
-1.8461
0.4583
-0.7564
-3.0852
0.6846
0.098
-0.4226
-3.4453
-1.4912
-1.5266
-0.5141
0.4955
1.8584
-1.1012
-0.6492
3.0348
2.936
0.6566
-0.3905
-1.1862
-2.232
-0.5236
-2.0494
-1.0174
1.2466
-1.181
-2.9044
-3.9329
1.4748
-0.6839
0.5426
-0.3219
-2.6284
-4.3348
-3.6586
-2.3312
1.6462
1.7708
-1.3662
-2.3895
-0.2064
0.4018
0.2943
0.5245
2.0455
1.8279
-1.9267
-1.1188
3.1005
3.9701
3.4896
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00B6677B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.1826
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.962
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12156800 1 15953242183723841169
12539773 59 17630050343238860821
13422730 73 17413554549472018461
13615921 28 17917443045922072725
13773456 73 15578330868700534829
14251757 17 18334009497314997292
15322687 12 17971455318086999213
20398071 114 18113889434350792021
20600515 1 17687994575694024130
238 59 17483918878618155631
27425 322 16008755666854086533
3380486 77 17613421260397454651
3524813 1 18122352546943071470
469060 322 17317085525339086163
508706 21 18187354476213032975
6438718 38 16771583648681362426
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
485.14
7.81
4.76
3.7
1.52
1.11
2.3
-1.49
-6.98
0.49
-0.23
2.54
-3.58
3.22
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
920.81
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
296.9
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
38
80
145
118
111
123
106
23
102
3
50
42
30
34
136
43
56
128
71
66
101
134
103
141
60
54
75
82
116
135
5
12
104
99
144
97
55
119
11
63
140
7
137
19
112
67
28
124
64
10
142
81
110
113
26
87
143
96
18
73
36
127
121
2
109
15
53
44
108
115
83
9
105
133
131
65
68
59
93
8
16
88
14
130
76
74
114
129
92
48
107
126
33
61
6
35
95
47
24
21
139
51
94
138
57
13
31
78
20
72
91
32
25
122
17
89
29
117
79
40
4
120
45
70
125
22
84
49
77
100
146
98
86
37
132
27
58
52
90
39
41
46
62
69
85
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.68
10 0.42
11 0.28
13 -0.29
14 -0.29
15 0.14
17 -0.29
18 -0.29
19 0.28
2 -0.68
20 0.14
22 -0.29
23 -0.29
24 0.06
25 0.66
3 -0.68
37 0.15
38 0.15
4 -0.65
44 0.15
45 0.4
46 0.4
47 0.4
48 0.15
5 -0.57
55 0.15
56 0.15
59 0.5
8 0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 21 23 24 hydrophobe
4 6 7 9 12 hydrophobe
25
3
1
2
3
3
0
0
1
1