98792
1
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5
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18
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44
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47
48
49
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51
52
53
8
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8
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8
8
7
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7
6
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6
6
6
6
6
6
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6
1
1
1
1
1
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1
1
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1
1
1
1
1
1
1
1
1
1
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25
50
24
25
32
53
30
32
17
19
40
14
24
43
18
22
44
16
21
19
31
47
30
31
31
51
52
15
25
33
20
34
35
17
18
36
37
38
39
21
32
41
42
30
26
27
24
28
29
28
45
29
46
48
49
1
1
2
2
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
14
8
15
25
33
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
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43
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45
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47
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49
50
51
52
53
-7.7723
-4.2619
-5.744
-7.4403
6.5299
-8.222
5.484
-4.6591
1.6495
4.7127
7.6154
8.1426
9.6796
-6.0861
-6.8777
3.8779
4.1566
2.5237
6.3533
-6.7514
5.9452
0.2959
-2.4151
-3.8283
-6.4842
-0.2869
-0.4768
-1.6424
-1.8322
6.8921
8.4632
-7.5408
-6.2746
-7.9403
-6.5623
4.0533
3.4166
2.6185
2.182
5.8118
-5.7008
-7.1095
-4.275
2.0252
0.28
-0.0333
7.8909
-2.0787
-2.3892
-8.0244
9.9054
10.3906
-7.965
2.1411
1.4623
1.805
-3.5427
2.3321
-2.5825
-2.1807
0.9195
-0.0401
0.2982
-1.2122
1.0478
-0.4071
1.1467
-0.1016
-0.6964
-2.0974
-0.4544
-1.116
-1.3094
0.072
0.2391
0.8008
1.0941
1.7085
0.1207
0.6384
0.4016
0.9193
1.2457
-0.1336
-2.5185
1.9376
0.1609
-0.4075
-2.8018
-2.3494
0.3233
-1.3822
-3.0631
-1.6112
-1.0364
0.5403
0.0707
-0.1864
0.7414
-2.1179
0.2994
1.257
2.5195
-1.333
0.3106
-4.3224
1.4571
-2.096
2.4181
1.0612
-0.5003
-0.84
0.3235
0.1231
-0.2981
-0.6769
0.9191
0.5076
1.5341
0.0984
-0.3102
-0.7362
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0.3812
0.6271
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-0.469
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1.4478
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0.6216
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0.4503
-0.0541
0.9645
0.1738
-0.6385
-0.3949
-1.3167
-1.0584
0.5388
-2.1196
-1.8247
0.7009
0.7002
1.6259
0.9825
0.6382
-2.6047
1.6087
1.2819
-2.8922
1.3194
2.3263
1.8809
1.6236
0.78
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000181E800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
96.0241
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
101.813
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 17275103903979766149
10100884 174 18194678396851213519
10625338 86 16272211885831869739
11181472 205 9222967988292006966
11315181 36 18201719540824135389
11456790 92 17774995770669139858
12498461 61 17749379357403089794
13782708 43 17385448700098711477
13914758 101 9151174251026716223
14251764 18 17988921162935527101
15183329 4 7925628925795884100
15419008 91 13551755222290246015
1577012 14 16558458708958597660
1754908 1 18410571786545051034
190975 80 18334293180189565604
20105231 36 18335421220051249918
21095123 145 18060138777434539095
21130935 74 18340772546156669047
221357 26 10952045655270833030
23576562 1 10735000947023638369
3383291 50 16226057677553468809
3663271 9 18342460313937803787
3711267 37 15841835568446677472
4169191 19 13110966397115369773
4339292 15 18338223960677996191
4403749 210 17846499206694100039
5937810 71 13254794650620265058
59682541 35 18059851783688557858
68570916 9 18336552710913079661
9953998 17 18409733937816588033
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
588.46
32.43
2.49
1.58
16.52
1.71
0.03
7.14
-14.1
-5.2
-0.66
-1.62
-0.54
-1.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1254.729
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
320.9
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
27
45
39
34
24
9
18
12
54
28
37
42
58
21
35
47
48
57
49
50
36
55
31
23
33
10
16
38
56
51
20
59
40
25
43
14
52
26
41
46
19
22
44
11
15
17
7
13
30
3
32
8
6
53
4
29
5
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
43
1 -0.65
10 -0.62
11 -0.55
12 -0.66
13 -0.85
14 0.36
16 0.33
17 0.43
18 0.43
19 0.2
2 -0.57
20 0.06
21 0.19
22 0.1
23 0.09
24 0.54
25 0.66
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.77
31 0.55
32 0.66
4 -0.65
40 0.4
43 0.37
44 0.4
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.57
50 0.5
51 0.4
52 0.4
53 0.5
6 -0.57
7 -0.87
8 -0.73
9 -0.87
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
20
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 cation
1 9 donor
3 1 3 25 anion
3 4 6 32 anion
6 11 12 19 21 30 31 rings
6 22 23 26 27 28 29 rings
6 7 10 16 17 19 21 rings
32
1
1
0
0
0
0
0
1
117