60411956
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8
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1
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1
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1
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22
11
17
20
18
21
19
22
6
11
28
7
8
23
10
24
25
9
26
27
29
32
33
30
31
34
12
14
35
14
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36
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38
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19
39
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47
2
1
1
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1
1
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1
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1
1
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2
1
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1
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1
1
2
1
1
1
1
1
1
1
1
1
12
11
35
14
36
13
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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47
-3.1206
2.9706
4.2659
4.9533
-3.8186
-5.2426
-5.9217
-5.8672
-5.2336
-5.34
-2.8767
-1.4859
0.9694
-0.444
1.9651
1.3118
2.6498
3.3031
3.6455
3.0191
4.6203
5.6769
-5.4131
-6.9949
-5.8216
-6.941
-5.7657
-3.5151
-4.1848
-4.2963
-5.9063
-5.2866
-5.7635
-5.392
-1.3701
-0.6091
1.7092
0.5674
3.7722
2.0382
3.2954
3.7565
5.0077
5.4037
6.7001
5.7104
5.225
-1.662
2.518
-2.0494
0.59
0.2881
0.0559
1.1585
-0.0226
-1.1
1.286
-0.5985
-0.1123
-0.471
-0.8474
-1.4449
0.8592
1.2155
-1.0887
0.2415
2.9353
-2.708
0.9571
-0.9036
0.947
2.1262
-0.2259
0.9425
1.1474
-0.8775
1.614
2.0265
-2.0791
-1.1681
0.332
0.8289
-1.7996
-2.4853
1.6494
2.3638
2.8183
3.9929
-3.2368
-1.9896
-3.4378
1.2069
0.1238
1.8346
0.8897
-0.3095
0.3202
-0.1619
-0.1647
-0.0753
0.7524
-1.4767
-2.3479
2.1548
0.3295
0.1026
0.3393
0.5185
0.4138
0.0963
-0.0722
0.2451
0.0024
-1.6725
-0.8944
1.0105
0.4289
0.8311
0.2451
-1.3864
-1.9888
-0.6141
-2.5666
2.1309
2.7288
-1.8612
-3.3035
2.6892
-0.4222
1.0172
0.6025
0.0527
-2.2242
-2.1442
-1.6973
-1.3097
-1.6237
-0.6724
0.7169
1.7194
1.4835
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0399D03400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
76.7921
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.606
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10595046 47 17988636445722426077
10763959 59 17967529043599978861
10906281 52 18115318894610652496
10912923 1 18059852853267367859
11089746 13 18059571429366216576
11135609 149 18048011018610808966
11405975 8 18187369852222384675
11545043 162 16080807806773943497
12236239 1 17846495928542146363
12403259 415 17240485797638151255
12616971 3 18271812298470826297
13167372 99 18271250400557922833
13533116 47 17988641853076111738
13675066 3 16805325509386887521
14170010 4 18408040715194222680
14341114 176 18336273353159878457
15081414 286 18260835894970423452
15183329 4 18342737382167390039
17844677 252 18187651267481048309
20645477 56 17530962506010154931
20645477 70 18410292497411807498
21033648 144 18261950847179240789
21033648 29 17095233723187340117
21033650 10 16844194314511921929
21709351 56 18187924053185024934
21792961 116 17604144814997846810
220451 1 17346882251976399407
221357 26 18261949661304225333
22289505 5 18260545624169280716
2303208 19 17240774956148116907
23081809 10 17917426502130041603
23402539 116 17917424294806631425
23402655 69 18412545439633656266
23559900 14 18407761443372497234
29717793 49 18059855021724893791
338550 245 17704065183806771511
34797466 226 15769776901052267481
5104073 3 18261395580579622627
542803 24 18060137618220597851
57724786 102 18187096074006766933
633830 44 18114178674597172771
8272917 22 18410580582796471198
90127 26 17313103056021989893
9971528 1 18411700959364516322
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
424.29
16.06
2.43
1.52
13.65
0.33
0.46
1.14
0.86
-3.61
0.75
2.35
0.33
-1.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
853.945
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
250.7
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
81
72
80
63
59
43
36
68
22
34
52
53
89
99
91
76
16
17
54
82
84
49
6
31
75
73
78
100
62
45
41
18
35
65
85
33
28
98
12
51
27
93
83
8
10
56
15
90
67
32
50
11
3
47
71
26
88
55
30
13
9
74
70
44
20
79
48
5
14
58
25
94
7
86
38
66
96
77
4
87
60
42
19
95
97
29
64
37
57
24
46
40
21
2
61
92
23
69
39
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
23
1 -0.57
11 0.62
12 -0.14
13 0.03
14 -0.18
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 0.28
21 0.28
22 0.28
28 0.37
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 -0.73
6 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 9 hydrophobe
6 13 15 16 17 18 19 rings
22
0
0
0
1
1
0
0
1
2