638072
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1
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1
1
1
7
1
19
9
43
3
2
1
8
2
20
10
44
4
2
1
11
13
21
15
49
5
2
1
12
14
22
16
50
6
2
1
2
5
10
1
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-0.8176
4.2258
2.7689
3.8733
-1.0233
3.0252
0.4664
3.9027
1.4572
4.111
-2.5216
1.7951
-3.8697
0.6287
-2.3208
1.9246
-4.5737
1.0259
0.6041
3.409
-1.3704
2.8312
-4.8302
-0.1556
-4.3713
-0.5325
-3.4608
-4.7478
0.2766
-1.7307
-0.8195
-1.6572
4.979
4.7022
3.0586
2.6815
4.8079
3.6359
-0.1667
-1.0773
2.605
3.3597
1.3156
4.4932
-4.5052
-3.753
0.1172
-0.1069
-3.1848
1.1593
-5.5426
-4.003
1.5898
1.7063
0.8386
1.3738
-0.3363
3.3759
2.3983
4.0663
-1.3013
-0.3959
-1.5319
2.3465
3.5979
3.3559
-5.4864
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0.2333
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-0.2413
-0.6808
-2.6111
1.2316
-2.7052
2.0692
-2.7906
-0.0923
-1.3481
3.1989
-2.0392
-2.9231
-2.2474
1.9689
-0.7907
4.0024
0.3645
4.2705
1.3277
0.7758
3.7532
5.0847
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0.9976
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0.4052
0.3182
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2.4886
1.423
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2.7609
3.8937
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-3.598
-2.9682
-2.2342
-1.2539
2.5133
1.3384
2.6943
-1.4027
4.4181
1.5023
2.2875
0.9841
1.74
0.8735
0.0505
2.7981
3.6298
4.4597
5.9741
5.4189
4.4901
-1.6189
1.6688
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2.6209
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0.2605
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2.3522
1.653
1.8714
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2.1379
1.7353
0.9119
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0.1442
1.8753
3.1607
0.3631
0.4437
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0.5527
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2.0892
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3.6261
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1.3737
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2.2312
2.3739
0.0841
1.4187
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0.703
2.6974
1.389
2.3069
3.9785
3.6137
2.5305
-0.255
1.2441
-0.0501
0.6957
1.531
-1.5368
-2.1731
-2.0381
-2.3277
-1.7576
-2.8176
-1.7769
-0.3423
-1.8437
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BC7800000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
26.3605
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.877
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11244481 83 18193001645052673706
12156800 1 18120656833941255260
12422481 6 17773010138494681154
12539745 222 17840900411913527782
12788726 201 18188221900782640278
15721738 202 16154007845069648763
17921350 177 18268992166476805393
20600515 1 18337117778195869093
21860390 5 18048589610396577144
3493558 16 17615123283059624067
35225 105 18197216936858985830
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
617.39
8.75
5.76
3.75
4.83
8.14
0.7
-5.27
-2.23
2.4
0.99
-3.12
-0.46
2.51
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1176.673
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
375.2
Conformer
RMSD
7
2009.12.11
1.8
Diverse Conformer
ID List
6
2012.02.08
5
66
107
147
90
25
82
63
79
24
88
13
121
78
1
114
141
45
6
73
95
28
86
20
46
89
129
139
67
113
72
77
70
15
111
11
130
142
3
59
34
49
115
84
43
132
10
39
40
145
22
112
94
29
103
17
119
12
100
48
136
57
85
30
62
105
138
69
106
91
98
135
37
118
2
71
148
53
144
54
146
33
120
109
76
125
108
137
133
81
96
140
131
38
83
31
44
68
65
14
60
16
116
124
35
87
92
61
122
19
97
42
99
123
134
128
26
74
56
23
143
9
51
110
104
32
127
4
21
64
41
58
101
18
93
27
117
102
126
75
50
7
47
80
55
52
8
36
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
36
1 0.14
10 -0.29
11 -0.28
12 -0.28
13 0.14
14 0.14
15 -0.29
16 -0.29
17 0.14
18 0.14
19 0.14
2 0.14
20 0.14
21 0.14
22 0.14
23 -0.29
24 -0.29
25 -0.28
26 -0.28
27 0.14
28 0.14
29 0.14
3 0.14
30 0.14
4 0.14
43 0.15
44 0.15
49 0.15
5 0.14
50 0.15
6 0.14
67 0.15
68 0.15
7 -0.28
8 -0.28
9 -0.29
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
11
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 22 hydrophobe
3 25 27 28 hydrophobe
3 26 29 30 hydrophobe
4 1 5 7 15 hydrophobe
4 11 13 17 23 hydrophobe
4 12 14 18 24 hydrophobe
4 2 6 8 16 hydrophobe
4 3 4 9 10 hydrophobe
30
0
0
0
4
4
0
0
1
1