60194001
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10
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44
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45
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14
7
25
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10
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7.5811
5.7492
5.9859
-0.4953
-4.3008
-3.1606
-2.8374
2.5694
-3.1883
-0.3638
0.3972
-1.6627
1.6246
-3.3262
0.5171
-3.0783
-3.4608
-2.6384
-0.1314
-2.4214
-2.4467
-1.2502
-2.796
-3.149
-4.7856
3.3306
3.4825
-3.7648
-3.4201
-2.0084
4.2679
-1.1252
-2.7312
-3.271
-1.9367
-2.1267
-2.2933
5.6415
3.7443
6.4915
6.2253
4.5943
5.968
-0.6216
0.6584
-1.9516
-1.4473
1.2688
2.1328
-2.7597
-0.0588
1.3561
0.9155
0.7719
0.0735
-3.9438
-2.1894
-5.4721
-4.917
-5.1153
2.667
3.8345
2.911
4.0938
4.1433
-4.4589
-4.3271
-2.9565
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-0.2392
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-1.5987
-2.0116
-2.23
-3.0331
2.6761
7.5645
4.1863
6.6295
0.7865
1.116
2.0005
1.0665
1.1278
5.1341
2.0296
1.1347
-0.9067
2.5439
1.5307
1.9342
2.1596
3.3776
3.0369
-0.3961
0.9517
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3.7202
3.4966
0.6368
1.6505
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0.861
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3.4178
0.6861
2.4521
0.9021
2.7112
2.8931
4.0923
3.6721
3.6456
2.1968
-0.1143
-0.9281
3.3147
3.3562
2.9056
3.1819
4.5394
0.2112
1.4696
2.0186
2.4807
0.8786
-0.8783
0.6689
0.0834
-2.2186
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5.3148
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0.6577
1.0293
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0.3769
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0.2021
1.2729
1.6326
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2.1525
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0.868
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2.6733
1.4415
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0.6167
3.9752
-4.004
4.5498
-1.2721
5.4771
-3.5545
1.9762
0.7781
0.0214
1.4293
1.0476
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CD100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
130.559
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.837
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10305334 12 17751085708885351601
10928967 22 18341901809682345926
11285246 1 17970328515983562835
11434127 23 17167867512852925498
11607047 403 18055655932202388417
11621639 254 17757299311483130100
14040221 310 18336549434575595740
14114206 34 17386266792426141869
14279260 333 17605828119929297234
14856354 85 17677352583047968841
14950920 106 17059220422004152634
15274700 242 17677036950676174442
15361156 5 18187371983174710974
15484559 13 16745918595284776390
18603816 31 18266446630145792074
19315092 285 17198536331686951895
20775530 9 17841705506825822494
3383291 50 18270669888556801575
4073 2 17894640240858068656
5080951 261 18117533190432052008
57527306 92 18333448730212796965
57527585 103 17241321520753701427
70251023 43 17830448737282889131
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
830.55
13.19
5.72
3.61
31.56
0.12
-2.74
-0.84
2.53
-6.63
2.88
-4.85
2.52
-1.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1800.405
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
456.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
8
40
33
14
34
9
32
4
5
29
28
23
47
38
2
37
7
44
24
49
18
16
43
13
36
48
11
22
19
26
30
42
25
39
3
52
45
20
46
17
53
21
51
31
15
41
27
35
12
6
50
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
52
1 -0.34
11 0.28
12 0.3
13 0.27
14 0.3
16 -0.24
17 0.71
18 -0.05
19 0.42
2 -0.34
20 0.05
22 -0.14
23 -0.15
24 0.28
26 0.41
27 0.27
28 0.26
29 -0.15
3 -0.34
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.14
39 -0.15
4 -0.56
40 -0.15
41 1.16
42 -0.15
43 -0.15
5 -0.57
6 -0.68
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.4
78 0.15
79 0.15
8 -0.81
80 0.15
81 0.15
9 0.05
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 8 cation
1 9 cation
5 9 16 18 21 23 rings
6 20 22 29 32 34 36 rings
6 21 23 30 33 35 37 rings
6 31 38 39 40 42 43 rings
43
3
3
0
0
0
0
0
1
1