6436079
1
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49
8
6
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6
1
1
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21
3
5
8
9
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22
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6
24
25
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10
7
26
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11
28
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32
33
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34
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13
38
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41
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42
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44
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45
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47
21
48
49
2
1
1
1
1
1
1
1
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1
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2
1
1
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1
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1
1
1
1
1
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2
1
1
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1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
10
5
34
12
38
13
2
1
13
12
14
15
42
16
2
1
16
15
43
17
44
18
2
1
18
17
19
20
21
48
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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30
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32
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47
48
49
-7.637
4.4463
5.8032
5.6716
3.3015
4.7076
3.4419
4.6643
4.116
2.0565
2.399
0.8481
-0.4442
-0.4302
-1.6374
-2.9677
-4.0842
-5.4598
-5.6619
-6.5528
-6.5806
6.5454
6.2071
5.3228
6.6513
4.4491
5.2191
5.5783
4.7638
3.846
3.9175
4.9431
3.2287
2.138
1.8455
2.885
1.7035
0.7682
-1.3954
0.0435
0.1476
-1.6216
-3.0658
-3.956
-5.245
-5.186
-6.7218
-7.5413
-5.6158
2.2256
-0.7139
0.0269
1.5208
0.0452
2.1247
1.3219
-2.1275
-0.8572
-0.6904
2.1184
-0.1348
-0.8086
-2.2712
-0.2066
-0.7799
-0.064
-0.5544
-2.0058
0.1986
1.632
-0.3868
-0.132
1.7205
2.0033
3.1356
2.2336
-2.5822
-2.0917
-2.8129
0.1127
-1.3283
-1.4814
-1.7241
2.77
2.7598
1.4999
0.8927
-2.7705
-2.3962
-2.844
0.8491
-1.8218
0.9807
-2.2152
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-2.2825
-0.2484
2.1471
-0.7403
-0.5109
-0.3603
-0.5958
0.2005
0.4143
0.638
0.0818
-2.0144
0.3478
1.3876
0.1619
0.2927
0.6749
0.0954
0.1987
-0.0256
0.0557
0.4267
-0.1775
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-1.0549
0.6495
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0.0751
1.3794
-0.3192
1.1729
-0.1641
-2.4829
-2.5579
-2.1721
0.6625
0.7044
2.133
1.9604
-0.186
0.742
1.656
-0.0606
-0.1784
0.4688
-0.2941
1.418
-0.3079
0.4624
-0.0945
-0.6524
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006234EF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
52.2835
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.373
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10066227 112 18412261723385656613
10378564 45 18272368654969011616
10763959 59 18408603686433135049
12730499 353 18341056328026319730
12838862 33 17703500070112498032
13533116 47 18261391114209636786
14211702 104 10951756522130148157
14251757 52 17458352974114785708
14528608 73 18411697703674122707
14931854 50 18272382970733481500
14933364 13 18409450293501350937
15183329 4 17704357658510672281
15778101 99 18335702729101946065
17844677 252 18341056289302632995
18335252 114 18200866297788237037
19377110 9 14562525155283161501
20157964 124 18202285805426679406
20281389 69 18114179705948155029
20645477 70 18059866073451167462
21033648 29 18336536218033025585
21279426 13 18413390925889968481
221357 26 18202283589244939616
22289505 5 18272652372446418432
23081809 10 17748820826554108635
23559900 14 18201718508771085122
29717793 49 17489592237936428460
3004659 81 18341898489650851490
3014965 18 18341330002735843655
4073 2 18040720307093309899
5104073 3 17894344459239813619
59682541 35 8358255909413514132
59682541 52 17561083587796882477
59755656 215 18411137992173476575
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
426.3
19.83
2.36
1.05
29.11
0.4
0.26
7.07
4.76
0.02
-0.32
-0.91
0.07
1.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
852.81
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
251.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
13
14
24
23
25
8
3
16
2
9
17
22
4
20
6
15
18
10
21
7
11
19
12
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings
21
0
0
0
4
4
0
0
1
1