637520
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
6
6
7
7
8
8
9
10
10
12
12
12
11
12
11
4
5
6
7
13
8
14
10
15
9
16
9
17
18
11
19
20
21
22
1
1
2
2
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
6
3
15
10
19
11
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
3.4449
2.9744
-1.2034
-1.6034
-2.1567
0.2075
-2.9564
-3.5097
-3.9095
1.2325
2.6312
4.8486
-0.8997
-1.8642
0.422
-3.2688
-4.2521
-4.9631
1.0851
5.1319
5.1143
5.3855
0.8501
-1.3598
-0.2515
1.0774
-1.2483
-0.5977
1.4097
-0.9159
0.413
0.2637
-0.214
0.5731
1.8838
-2.2894
-1.6437
2.4437
-1.6917
0.6715
1.3114
0.2169
-0.1631
1.5029
0.2024
-0.2798
-0.0619
-0.2029
0.1472
-0.1329
-0.1346
0.2154
0.0744
0.0519
-0.0357
0.1566
-0.387
0.2607
-0.3416
-0.2489
0.3782
0.1265
0.2883
-0.8385
0.9211
0.3627
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BA5000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
30.9563
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10014705 185 18187359918163579757
10608611 8 18411697647401717437
11132069 177 18260267434457526893
12932764 1 17346306116161824694
13024252 1 15285359514321149381
13214271 11 18412261753170521709
13897977 58 18335144227685299116
14144814 61 18334575715764826347
14325111 11 18410855434358371023
15219456 202 18271530805575898167
18186145 218 18271252620749636950
190213 19 17603588521283339687
20279233 1 18341618113579256558
20510252 161 18341614776690406673
20645477 56 18335702715521160149
20645477 70 17917151589794989366
20871998 184 18271250525238691639
22485316 2 18410571781859848914
23402539 116 18410284848665494631
23559900 14 18340765932412961066
3248919 1 17022913349569274098
42 15 18113333085989080626
449060 50 18410857676669072172
5104073 3 18409730625394425482
77779 3 18410857650925525110
9709674 26 18410580595275658854
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
235.22
8.61
1.34
0.62
6.98
0.01
0
-1.17
-0.55
-0.59
0.03
-0.03
0
0.3
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
482.953
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
136
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.43
10 -0.14
11 0.71
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15
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
2012.05.21
2
1 2 acceptor
6 3 4 5 7 8 9 rings
12
0
0
0
1
1
0
0
1
1