12303038
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
15
14
24
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
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22
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24
-0.312
-1.4702
-2.5611
0.1383
3.155
3.5668
-2.0895
-2.8174
0.8454
0.508
-0.4598
-0.9369
-0.9795
2.1817
1.6748
2.8498
-1.5046
-1.7887
0.9781
0.4962
2.0596
1.8803
1.4855
3.6423
-2.6856
2.7043
-0.2628
0.3611
-1.9856
0.8943
-2.1883
1.158
-0.5039
1.0322
-1.0884
1.1071
0.0216
-0.5714
1.7632
0.7832
-0.9234
0.3845
-0.9025
1.3313
-0.6935
2.7149
2.024
1.0132
0.9388
0.5631
1.9797
2.6089
-0.1158
-1.5712
-1.8154
-2.043
-0.3971
-0.496
0.2434
0.0938
1.2135
0.3499
0.1771
0.068
-0.8543
-0.9435
-1.4142
-1.5548
1.4228
-0.3272
1.2183
0.7859
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBBABE00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
88.4714
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.203
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18042991820516323945
10948715 1 17168134590518653989
11578080 2 17773296010922485649
12423570 1 13090450197024392639
12491281 212 18339078164309702717
13024252 1 15141523700160174281
13140716 1 18120100485537217032
13299463 15 18126270076770961143
144361 1 18265874917904828593
14713566 1 18057868182812421535
14817 1 14365486774041573995
15881359 60 18261674877991822899
16945 1 18130782343642289388
18981168 100 16660944217774393190
19765921 60 17677591121553204061
20511035 2 18048049479725867668
21524375 3 18050572841610834349
2334 1 18335145258820107508
23419403 2 16810392252083211997
23559900 14 18128792254172849544
25 1 17534330155048274693
2748010 2 18187088321410871244
53812653 217 18272379650016867173
5845 1 13326568609407812803
9999458 23 16374416855895340033
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.48
2.59
2.11
3.1
0.55
-0.46
-0.24
1.85
-0.37
0.14
-1.34
0.04
-0.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.431
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
225.3
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