24860539
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
16
22
23
24
18
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
9
10
14
11
19
2
1
10
9
12
15
20
1
1
11
1
13
9
17
2
1
12
2
10
13
18
3
1
14
5
16
9
21
2
1
16
6
14
15
24
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
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22
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24
0.3156
1.2289
2.2801
-0.5119
-2.9142
-4.295
2.5748
3.1464
-0.6723
-0.4085
0.5112
0.8862
0.7631
-2.1204
-1.7173
-2.7747
1.7425
1.9654
-0.5786
-0.2115
-2.1971
-1.892
-1.7257
-2.9926
-2.4748
2.846
0.2491
0.7677
-2.2623
0.9358
-2.3139
0.9901
-0.6783
0.8397
-1.0189
1.1492
0.2889
-0.7437
1.5721
0.4758
-0.957
0.3344
-1.2574
0.9439
-0.712
2.3745
2.0421
0.2927
-1.3414
-0.1584
-2.2132
-2.3582
0.5687
-0.0577
1.0798
1.8096
0.5752
0.9048
-0.3929
0.0863
-1.2103
0.0796
0.6048
0.73
0.5039
0.7895
1.5064
1.9822
-1.0073
1.3307
-0.3805
1.7893
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
017B577B00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
85.6684
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.205
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18272079509164860363
10948715 1 17346306141810465336
11578080 2 17896025564804855852
12011746 2 18270677541877286422
12326174 3 16226343598063494278
12423570 1 14024286381940306610
13134695 92 18189603969502757077
13140716 1 18272092690762552275
14142880 1 16766708564849073208
14181834 199 17897186640118767095
144361 1 18044405839698316815
14817 1 13649312775819623086
15852999 172 18340198614414450907
16945 1 18334013934005534433
17980427 23 18116142449593177221
1813 80 17023743395413188074
18186145 218 18201167546868179537
20511035 2 18272080621630039643
20559304 39 18261401065242068993
21524375 3 17766008576459933616
22344851 12 18189074065238486918
2334 1 18127136500903332865
23402539 116 18053646007059750609
23419403 2 17756400704759219214
23557571 272 17916590972140275531
23559900 14 18271537428895230740
2748010 2 18129675217280077603
74978 22 18410303510092465873
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.87
2.64
1.87
3.72
0.6
-1.07
-0.13
1.67
-0.4
0.12
-1.23
-0.15
0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
766.921
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
226.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings
18
6
5
1
0
0
0
0
1
1