60194076
1
2
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45
8
8
8
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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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22
22
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23
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24
24
11
13
19
22
20
23
21
24
8
11
13
8
9
25
26
27
28
10
29
30
12
31
12
32
15
16
17
18
16
33
34
20
35
19
36
21
21
37
38
39
40
41
42
43
44
45
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
15
13
33
16
34
14
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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16
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45
-2.7349
-2.484
2.8601
4.7586
5.0851
-3.621
-5.3591
-4.9138
-5.1588
-5.4492
-3.6038
-4.7759
-2.4849
1.278
-1.2014
-0.0727
2.3962
1.4386
2.7172
3.6749
3.8353
2.8639
5.2104
5.7412
-6.4161
-4.8045
-4.8546
-5.6641
-5.799
-4.1295
-6.26
-5.0252
-1.2374
-0.1056
2.2825
0.5929
2.9942
1.9124
3.6927
6.0837
5.5032
4.4304
6.7236
5.8811
5.1696
1.037
-2.6227
2.5509
-1.8374
0.9023
-0.5908
-0.6259
-1.1575
0.8799
1.6717
0.6643
1.5682
-1.3932
-0.7251
-0.6856
-1.3026
-1.5587
0.6551
1.2016
-1.0124
0.3679
3.0873
-2.3349
1.2608
-0.8808
-1.1419
-2.2505
-0.9226
1.233
1.0854
2.3934
2.2251
0.3065
-2.3041
-2.6365
1.3373
4.1706
2.8806
2.6721
-2.9689
-1.5105
-2.9373
1.6706
0.3815
2.0251
1.8134
0.0752
-0.1516
0.1174
-0.126
0.374
-1.4009
-0.0374
-1.5792
-0.3416
1.0232
0.8129
0.1376
0.2008
-0.0541
0.318
0.2136
0.078
-0.0319
0.1036
-0.019
-1.4734
-1.1407
1.0881
-1.5465
-2.1947
-0.0862
0.7276
-2.3964
-1.9006
-0.4008
1.6409
-0.4867
0.7416
0.3086
0.0844
-1.403
-1.9735
-2.0556
-0.9648
-1.7986
-1.6171
0.8382
1.7248
1.624
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967D1C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
105.2847
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.533
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10763959 59 18113617854715344173
10906281 52 18041572463729283168
11089746 13 18334007268227080707
12107183 9 18124036723789266490
12166972 35 18343301457344253249
12236239 1 18131630071676552423
12616971 3 18272662229438281633
14790565 3 17903085765649293340
15183329 4 18411136887913337126
15196674 1 18413110549960740003
17349148 13 17703797998117090715
17844677 252 18335710472184786339
20511986 3 18270946999261079579
21033648 144 18410005555062503149
21033648 29 17458621177821594117
21033650 10 16414383115743190352
21503847 285 18113622287321864744
21709351 56 18410854330979382015
22289505 5 18410012144069797260
23402539 116 17846213315979338059
23559900 14 18342454833311828882
29717793 49 17846779559808925574
3545911 37 18340206387788343971
4214541 1 18411139138840132131
474 4 18188209913449730946
5104073 3 18409451383837937355
543358 83 18407761430629837970
57724786 102 17968393298389192229
6328613 192 18334868220855863396
633830 44 17967530220188947770
90127 26 17821733848974770345
9971528 1 18411140221466984384
9981440 41 17546442744855611904
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
459.58
15.2
2.76
1.2
3.01
0.65
0.14
1.96
1.96
-2.19
0.68
0.75
0.44
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
959.57
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
260.1
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
41
45
34
8
47
21
54
19
44
13
14
38
5
46
37
26
53
24
22
9
10
50
43
49
20
32
33
15
36
16
29
30
25
17
23
51
7
28
27
39
3
42
52
40
48
12
4
6
18
35
2
31
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.57
10 -0.29
11 0.62
12 -0.14
13 0.62
14 0.03
15 -0.14
16 -0.18
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.08
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.36
6 -0.42
8 0.3
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 14 17 18 19 20 21 rings
7 6 7 8 9 10 11 12 rings
24
0
0
0
1
1
0
0
1
1