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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00ADB56300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
155.3693
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 17397811389561398085
10815517 723 15237507260130918467
10974685 15 17830738647875874732
11828532 37 17533218807039803283
12100795 323 17981040035539067416
12786520 15 17414470245010260767
13122387 1 16032674116339237077
13402501 40 18410573989446418433
1361 2 18128521855632250999
13726171 33 18261127265663028004
14279260 333 17476369296992007118
14725015 67 18261944168426026027
15351339 4 17541099766499891146
16067689 391 17411919275498587966
16067690 210 17313395572615644581
17921350 177 18337943584785372394
19309040 13 14975780083595721970
19311894 1 16397480018800516887
19315092 285 14975113547410234308
20764821 26 18052813938349563894
23536364 44 17695089707649924998
238918 7 18340753880550157722
3298306 158 18263912277086080495
354706 35 18120069909238081309
463206 1 17549824387371668312
469060 322 18125154098682535207
50677037 204 15889393101345214728
5081480 168 17200273380171345918
508706 21 18260833670161442407
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
658.54
10.39
5.03
1.93
0
0
0
0
0
0
0
0
0
4.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1583.599
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
332.2
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
24
1 0.12
17 -0.27
18 -0.27
19 -0.27
2 0.12
20 -0.27
21 -0.09
22 -0.09
23 -0.09
24 -0.09
25 -0.06
26 -0.06
27 -0.06
28 -0.06
3 0.12
4 0.12
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
8 1 2 5 6 7 8 9 10 rings
8 3 4 11 12 13 14 15 16 rings
32
0
0
0
4
4
0
0
1
1