8029738
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1
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24
24
25
25
26
13
18
10
14
19
38
19
20
23
26
21
18
20
37
21
22
41
11
15
16
12
27
28
13
17
14
29
30
31
32
33
34
35
36
18
19
21
23
39
40
24
25
42
26
43
44
1
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2
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2
1
1
1
1
1
2
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
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15
16
17
18
19
20
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44
-1.7226
-5.4649
0.47
-1.5294
0.8294
5.8761
3.3354
0.6098
3.2684
-5.3652
-4.0112
-2.8904
-3.1425
-4.5023
-5.5667
-6.5089
-1.4938
-0.7431
-0.8982
1.2642
2.755
4.6762
4.9878
4.5439
5.2121
6.0107
-3.845
-4.035
-4.5631
-4.7764
-4.7501
-6.4863
-5.6297
-6.4388
-6.504
-7.4805
1.1825
0.8274
4.9017
5.2622
2.6354
3.8317
5.1225
6.6969
1.9912
0.6675
-1.8923
-2.9463
3.1507
-0.4087
2.3457
0.7817
1.1689
-0.6079
-1.279
-0.2955
1.0595
1.6653
-0.4589
-1.4656
-0.571
0.5847
-1.8834
2.0114
1.8661
0.8838
-0.4435
-1.698
-2.529
-1.6973
-2.1354
-1.6543
2.4735
2.0741
0.0944
0.0973
-1.4363
-1.549
-2.4742
-1.0037
-0.058
-2.8059
0.8606
1.6837
0.8211
-1.9969
-3.6
-1.8579
-0.0485
-0.5378
-0.0028
-0.1126
0.0732
0.5686
1.1167
0.042
-0.9141
0.1335
-0.2137
-0.1316
-0.1309
-0.1533
1.6501
-0.4253
-0.0718
-0.0224
-0.0661
0.0906
0.1559
-1.0634
-0.4422
-0.7018
0.2288
0.9789
0.4486
-1.2453
-0.8891
0.8247
2.1246
1.8644
2.1405
-1.516
0.0009
-0.2148
0.0596
-0.0018
-2.134
-0.5983
-1.629
-1.4573
0.3395
1.7975
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
007A862A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
50.9497
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.1
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 16771532135033797770
12166972 35 17967821551994186572
12788726 201 18059870428368949984
13073987 5 18413390942764571216
13402501 40 18412545379968285982
13533116 47 18272932760590590520
13551218 46 18411702084092261287
13782708 43 18186521016461130859
13862211 1 18411136944011402719
14251764 18 18408887347869277332
14347332 77 18411697677820007469
14866123 147 17910400480941866008
15183329 4 18412268341180894294
15196674 1 18410293609765736548
17349148 13 17846508040381647593
17857418 61 18412544314552457494
1813 80 17458060469841465252
19591789 44 18410011009433513821
1979834 28 17489310750787323798
20028762 73 18130786776254962831
20403669 9 18413392016901384550
21267235 1 18410580577936832487
21279426 13 18337952294583487709
21682296 61 18411986823544972603
21703447 108 17481976144345427802
21781051 124 17896336851481857851
21859007 373 18043224895681467964
23522609 53 18122941760849153389
23559900 14 18270961379350247776
3004659 81 18260834778869127102
335352 9 18411135818835570509
3383291 50 18407759231290812522
338550 245 18334577962275393422
350125 39 18410576150258352825
3680242 22 18337115545081894218
4073 2 18121500417210849616
46194498 28 17240484745376777220
5104073 3 18130511937070594689
59755656 215 18334573534454268047
6138700 20 18337110055928936942
6437827 68 18409449180493294342
8509985 295 18411421704986267678
9996256 80 18412828014649638871
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
493.74
15.94
3.08
0.92
2.71
0.27
0.18
-7.28
1.07
1.86
0.16
0.13
-0.01
-0.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1052.163
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
276.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
18
67
42
125
94
49
126
84
160
54
37
59
149
22
102
36
116
64
136
129
28
150
51
113
101
132
63
25
147
112
81
8
38
69
80
152
9
68
133
71
19
146
109
7
32
52
153
73
114
34
55
164
30
70
72
157
74
124
145
46
26
35
79
135
65
154
89
39
144
120
98
23
104
24
115
58
139
61
128
53
86
3
40
156
48
4
43
16
111
78
97
21
57
75
62
122
50
121
5
56
106
118
148
41
105
66
141
151
76
47
96
108
44
77
93
137
31
161
165
29
15
14
17
100
103
6
82
138
45
107
60
155
110
88
99
20
127
12
143
92
85
163
130
27
90
117
134
2
87
123
159
91
11
33
119
83
13
131
158
95
162
140
142
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.08
10 0.28
11 0.18
12 -0.18
13 -0.14
14 0.46
17 -0.09
18 0.1
19 0.81
2 -0.56
20 0.63
21 0.63
22 0.48
23 -0.04
24 -0.15
25 -0.15
26 -0.01
3 -0.65
37 0.37
38 0.5
4 -0.57
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.28
7 -0.57
8 -0.49
9 -0.73
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 10 15 16 hydrophobe
3 3 4 19 anion
5 1 12 13 17 18 rings
5 6 23 24 25 26 rings
6 2 10 11 12 13 14 rings
26
0
0
0
0
0
0
0
1
8