23423072
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
8
7
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
2
2
2
3
3
3
3
4
4
5
5
6
7
7
8
8
8
9
9
9
10
10
11
11
12
6
27
4
8
9
4
5
13
14
15
16
6
7
10
11
17
18
19
20
21
22
23
12
24
12
25
26
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
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16
17
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19
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27
-0.7044
3.0816
0.7318
1.689
-0.7079
-1.3569
-1.3911
3.9598
3.4827
-2.6891
-2.7233
-3.3721
0.8929
0.9165
1.476
1.4963
-0.8969
3.6999
3.9056
5.001
2.9195
4.535
3.3659
-3.2071
-3.2551
-4.4093
-1.3119
2.1694
-0.3147
-0.1361
-0.3835
-0.1821
0.9736
-1.398
-0.9569
1.0757
0.9133
-1.4581
-0.3026
-0.8911
0.8263
-1.3876
0.3132
-2.3064
-2.0149
-0.4756
-0.9293
1.5462
1.1244
1.6847
1.8056
-2.4049
-0.3497
2.8539
0.0662
-0.1209
-0.8461
0.3204
-0.4
0.0348
-0.4253
0.8564
-0.3325
0.444
-0.0158
0.4189
-1.6278
-1.3356
0.7129
1.1475
-0.7597
0.974
1.8397
0.5159
-1.1436
-0.6362
0.5716
0.7851
-0.0349
0.7379
0.3952
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0165686000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.057
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18272933842805972993
11132069 177 18201718444341138074
12251169 10 18409726232107110854
12932764 1 17821726105238439006
13024252 1 16370727011374074207
13897977 58 18341900731291606972
14144814 61 18410293610008238570
14325111 11 18411139130102231590
15219456 202 17703237199921302966
15669948 3 18271806881984524150
16945 1 18272104794175252455
17846911 113 18130223761876381865
19050596 39 18407758149248229346
19422 9 18334859424362018162
20528008 55 18343015601505889285
20645464 45 17704076174738279151
20871998 184 18130793390636057943
22445834 79 18042400244822327970
23402539 116 18201991128311156423
23463225 33 18410014346813026500
23552423 10 17832431169553290221
23559900 14 18200601272388473366
3248919 1 18272646827416532718
369184 2 18260266339219585383
75552 356 18412829105265084519
90316 7 18336544919573664888
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
236.1
6.62
1.62
0.81
4.96
0.41
0
-0.96
1.36
-0.51
0.03
0.2
-0.08
-0.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
475.241
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
140.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
10
7
9
8
13
6
5
12
3
11
4
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.53
10 -0.15
11 -0.15
12 -0.15
17 0.15
2 -0.81
24 0.15
25 0.15
26 0.15
27 0.45
3 0.14
4 0.27
5 -0.14
6 0.08
7 -0.15
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 1 donor
1 2 cation
6 5 6 7 10 11 12 rings
12
0
0
0
0
0
0
0
1
3