12303039
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
1
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
21
22
23
24
0.3229
1.2385
-0.6279
2.1752
-2.8973
-4.2838
2.5939
3.1671
-0.6564
-0.3921
0.5223
0.8982
0.7689
-2.1071
-1.7029
-2.7588
1.758
1.9815
-0.5577
-0.189
-2.2034
-1.8738
-1.7254
-2.9711
-2.472
2.8453
0.7721
0.297
-2.2685
0.9307
-2.3183
0.9839
-0.683
0.834
-1.0193
1.1473
0.2915
-0.7474
1.5666
0.469
-0.9597
0.3308
-1.2654
0.9346
-0.726
2.3549
2.0653
0.2815
-1.3515
-0.1546
-2.2743
-2.306
0.575
-0.031
1.0582
1.7971
0.5765
0.9102
-0.3989
0.0859
-1.2131
0.088
0.6195
0.7466
0.4917
0.7807
1.505
1.9869
-0.9954
1.3622
-0.35
1.8063
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBBABF00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
87.261
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 18271798034188156203
10948715 1 17346587616771345232
11578080 2 17968647229635086692
12011746 2 18270677541877286422
12423570 1 17531243916171946620
13134695 92 18189603969502757077
13140716 1 18272092686441243699
14115302 16 18261963946724037083
14142880 1 16766708564849066712
14181834 199 17897186640108211095
144361 1 18044406939215232343
14817 1 16896813951699132420
15852999 172 18340197514897528891
16945 1 18334013934010809185
17980427 23 18116142449566796957
1813 80 17023461924710326194
18186145 218 18201450117066831929
20511035 2 18271800246154407259
20559304 39 18261683639730407425
21524375 3 17766008576459933608
2334 1 18127136500903319865
23402539 116 18053646007049201097
23419403 2 17756401808565801310
23557571 272 17916873542338921411
23559900 14 18271255949444269638
2748010 2 18129676316796993115
5845 1 8181999225497036423
74978 22 18410022035110467473
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.86
2.64
1.87
3.63
0.61
-1.09
-0.12
1.73
-0.42
0.12
-1.21
-0.15
0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.243
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
225.9
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
6
0
0
0
0
0
1
1