54662714
1
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58
8
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6
6
6
6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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15
56
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23
8
10
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47
9
12
30
11
15
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32
17
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21
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24
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29
57
58
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
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1
1
1
1
1
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1
1
1
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1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
8
5
9
12
30
1
1
9
8
15
11
31
2
1
10
5
13
11
32
2
1
11
9
10
17
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
33
34
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36
37
38
39
40
41
42
43
44
45
46
47
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49
50
51
52
53
54
55
56
57
58
1.3981
2.3165
-2.3575
1.0621
1.49
0.614
-2.8258
1.5967
0.2949
0.1049
-0.6337
1.5908
-0.0733
4.8599
0.5573
2.4893
-2.0216
3.8538
6.3172
5.617
-0.8769
-4.1992
0.4771
-5.1641
-4.6322
-4.9831
-5.3652
-1.0635
-0.4435
2.5039
-0.0989
-0.1272
-0.7148
2.5747
1.4186
4.6029
-0.3801
1.0506
3.7938
4.1429
6.6018
7.0179
5.8438
5.4331
-1.414
-4.3101
-2.4562
-3.8692
-5.531
-6.1251
-4.8041
-5.7947
-4.1161
-4.7177
-6.3985
1.5497
-1.7312
-0.5801
-2.2441
-0.8987
-0.2234
3.879
-0.6329
1.8336
-0.7004
-0.4024
-1.0263
-0.3638
-1.1383
1.1223
1.1437
-1.3706
-2.4044
-0.8794
-0.6427
-1.1472
-1.2032
-0.1978
1.8088
-0.2609
3.2184
-1.4026
0.1943
-1.0964
-2.1086
3.2269
3.917
-0.831
-0.3845
-0.7376
-2.1916
1.5263
1.3993
-2.1858
-2.8656
-3.0729
-2.0447
-0.3033
-0.8966
-1.8776
-0.1985
0.785
1.3023
0.5456
-1.1263
0.7717
0.8181
-0.9936
-2.089
-0.9398
-1.4629
-2.9901
-2.4522
-3.129
3.7223
4.9858
-3.6105
2.2554
-2.0143
-1.6868
0.1181
-0.6481
0.2157
-1.3165
-1.8765
0.4632
-0.641
-1.4979
0.3629
1.5281
-2.4839
1.0358
-0.9098
0.4563
1.2124
2.0787
1.2088
0.2273
-0.829
-0.07
1.6151
2.3501
1.2699
1.0741
0.1123
-1.7493
-2.6734
1.4665
-0.3362
-1.225
-2.5448
2.1943
-2.8115
-1.7701
-0.1697
-0.1803
0.2134
1.6896
3.1378
1.6622
2.0028
-0.5056
1.0608
2.1454
1.535
-0.4059
-0.843
3.0678
2.9119
1.3402
1.3835
-3.9838
1.7701
-0.0012
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342163A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
78.8702
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.678
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
105312 117 10951763109950279145
10764073 3 16486980570412206190
11578080 2 17130157390128334929
11763715 3 17606415263221655086
12422481 6 18130509634767657008
12633257 1 18339939211586261819
13257819 101 13686303461077028993
14068700 675 17821728329889047914
14840074 17 18271802475764679568
14955137 171 18337106864641596834
15238133 3 18115600227811218313
15775530 1 17483960376244419702
17980427 23 17273967115977419909
1813 80 18411706473575153190
19315092 285 18117563040708390043
19319366 153 17758406553028762173
20197701 30 10303814323707070696
20600515 1 18410865360165215291
20739085 24 18272661189708250489
22182313 1 17843131307165788485
23419403 2 18192404498528171261
23559900 14 17844275989677273071
2838139 119 13254791343701377122
3380486 145 17916572164362584845
394222 165 17979089488852761905
404807 14 16083323347892424354
469060 322 18114462241491956560
484985 159 16810927310313668626
513202 73 18195523697505741962
59554788 62 17775282716759017039
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
558.39
10.39
3.62
2.66
0.99
5.05
-1.18
-8.6
9.92
-0.3
-1.29
0.98
-1.49
-0.3
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1201.582
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
305.1
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
16
17
22
5
24
9
10
20
19
6
7
15
23
25
8
11
21
4
18
2
14
13
3
26
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 -0.19
15 0.28
16 0.57
17 0.57
18 0.16
19 -0.2
2 -0.57
20 -0.2
21 -0.15
22 0.3
23 0.62
28 -0.15
29 -0.14
3 -0.57
36 0.1
4 -0.57
41 0.1
42 0.1
43 0.1
44 0.1
45 0.15
47 0.37
5 -0.66
56 0.4
57 0.15
58 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 22 24 25 26 27 rings
6 6 13 21 23 28 29 rings
8 5 6 8 9 10 11 12 13 rings
29
4
4
0
0
0
0
0
1
2