151164
1
2
3
4
5
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9
10
11
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20
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31
32
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41
42
43
44
45
46
47
48
49
50
51
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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17
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19
19
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20
20
21
23
23
23
10
37
18
44
18
21
12
21
32
11
22
22
48
49
22
50
51
10
11
12
24
13
25
14
26
15
27
14
18
28
29
30
16
17
31
19
33
34
20
35
36
38
39
40
41
42
43
23
45
46
47
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
10
12
11
24
2
1
10
1
9
13
25
1
1
11
6
9
14
26
1
1
12
5
9
15
27
3
1
13
10
18
14
28
2
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
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
-1.0324
-5.0296
-3.4694
2.7747
1.8371
-0.3715
-0.2961
0.3135
-0.4808
-1.479
-0.8535
0.9821
-2.7744
-2.3804
1.4055
1.1217
2.8798
-3.7602
1.4463
3.23
2.6595
-0.1422
3.4194
-0.7069
-1.5955
-0.4624
1.1469
-3.2267
-2.7695
-2.7916
0.7883
1.8108
1.6824
0.0595
3.5578
3.0965
-1.0065
1.0572
2.5249
0.9897
2.536
3.2171
4.2393
-5.6912
3.5751
2.8742
4.3884
-0.6614
-0.0725
0.5025
0.4788
-1.2145
-0.6497
-1.6329
1.29
0.2771
1.9821
3.7988
4.1076
-0.355
-1.1384
1.0975
-0.6649
-0.3164
1.0797
-2.1254
-2.4842
-2.4266
-0.9451
-3.9307
-2.1849
1.1729
3.2117
2.0511
-0.5313
-2.1669
1.3585
-0.5127
-0.2586
1.8595
1.2826
-2.7934
0.2815
-1.8259
-2.3428
-1.8458
-3.4821
-0.3176
-4.1663
-4.1095
-4.6248
-2.7143
-1.1269
-2.5564
-1.0536
3.0327
2.1917
1.5918
3.3079
4.779
5.0751
3.8222
-2.1561
-0.1885
1.1514
-1.4112
0.4626
0.8217
-0.7477
1.4266
0.057
-0.8054
-0.2361
-0.2314
-0.752
-0.2506
0.0972
1.5781
-0.2632
0.1841
1.9311
-1.7254
-0.1941
0.4884
0.7637
1.1167
-0.4504
-1.2266
-1.3037
-1.7499
-0.915
0.7466
-0.519
1.4778
2.251
1.7996
0.3733
-0.0656
-2.529
2.9274
1.9582
1.2187
-2.3859
-1.9879
-1.9319
0.4127
0.3072
1.7011
0.9764
-1.5547
-0.8843
1.1888
2.3857
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00024E7C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
56.0554
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.083
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 17388804285449162878
12788726 201 17977666407811630627
13140716 1 18268991977777773913
14787075 74 18190749836760271887
14790565 3 18122634009172816089
16945 1 18199181978674936517
19591789 44 17690001553992769135
20739085 24 18128282054675357027
20905425 154 18342177705105700972
21041028 32 18340767035955688630
23184049 29 18194674861289995890
2334 1 18412822473840912813
23419403 2 16321665586845879488
23493267 7 17404594272772253438
23558518 356 18193570977697158176
23559900 14 18040432161900434775
2748010 2 18270668780112432269
34934 24 18200588211107758087
59755656 215 18412263939520053982
70251023 43 18269567039360154395
7364860 26 18272366469273847694
81228 2 17257618163946190130
9999458 23 18193275432607766845
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
429.93
5.89
4.81
1.54
2.89
3.56
0.09
-3.66
0.72
-1.46
-2.2
-0.83
-0.78
-0.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
861.333
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
252.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
8
4
14
11
3
17
13
6
12
15
5
9
2
10
7
16
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 -0.68
10 0.28
11 0.25
12 0.3
13 0.06
18 0.66
2 -0.65
21 0.57
22 0.55
23 0.06
3 -0.57
32 0.37
37 0.4
4 -0.57
44 0.5
48 0.4
49 0.4
5 -0.73
50 0.4
51 0.4
6 -0.7
7 -0.85
8 -0.85
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
1 8 donor
3 2 3 18 anion
4 6 7 8 22 cation
5 9 10 11 13 14 rings
23
5
4
1
0
0
0
0
1
4