54680873
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8
29
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9
10
23
6
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22
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9
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28
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32
1
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1
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2
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1
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1
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5
10
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5.5303
0.5971
-1.2201
0.9453
-0.4177
-1.774
1.9063
0.6203
2.0326
-0.2796
-2.8127
3.0052
3.222
-3.9467
-2.6439
4.195
4.3051
-4.9122
-3.6091
-4.7432
-2.0676
-1.7651
1.0679
2.9424
3.3106
-4.0926
-1.774
5.2246
-0.2922
-5.7953
-3.4791
-5.4951
1.7804
1.817
-2.428
-1.9309
-0.2889
-0.0305
0.2237
0.5676
-1.0439
-1.6346
0.2617
1.0932
-1.4464
-0.5443
1.3393
0.6951
-0.5743
-0.2724
1.6111
0.8053
-0.8973
0.7993
-2.8392
2.0902
-2.4324
-1.3874
1.9863
-0.8945
2.0049
-0.8998
2.4518
1.0173
0.4517
-1.5325
-0.2706
0.264
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0.2761
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-0.235
0.8936
-0.3937
0.3752
0.3834
0.9429
0.5758
1.3448
1.445
-2.145
-2.2526
0.7028
-0.6669
1.3422
-1.0637
0.3072
1.4255
-1.8693
0.6539
2.0201
2.1996
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03425D2900000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
52.3815
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.472
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10493431 412 18336545014426266520
10498660 4 15697434413301462969
11046707 91 12612753514598617177
11796584 16 14273454769232532449
12236239 1 18272082803789748767
12251169 10 18260829319042696543
12363563 72 15792026553763759741
12390115 104 18119817065373194924
12596602 18 18411138047675573561
12644460 14 17386020502153959364
12730499 353 13758358865114386293
12892183 10 18188213108884514425
13140716 1 17971755725242633260
13288520 33 12901538036105267408
13544653 18 17022623039765597501
13583140 156 16081909521514038780
13965767 371 17552105917070705385
14252887 29 17821728304240543514
14341114 176 18408328769791727755
14341114 328 18131073718872084449
14739800 52 17774140414873283480
14787075 74 18273491295354308011
14790565 3 17970356030140706084
14848178 5 13334732431804682256
14955137 171 17822304508774699284
15163728 17 16702038455850761729
15209294 21 18272369771787070069
15210252 30 13973965372358691211
15238133 3 17632289056766827944
15309172 13 18334009467450802959
15475509 84 17103426398463003915
1798214 20 7853565803586387481
1813 80 16805325470426389838
18785283 64 16951701374747607124
19862831 5 10447925066359646309
200 152 18337096931041390519
20261772 1 18260547831313069542
20626108 58 12036025632588477169
20739085 24 18187936023554102620
21065198 48 18342174440830023705
21637258 2 13767921359989161449
21756936 100 18060133275829319740
221357 26 10879991329386428803
22854114 59 18260265243918535383
231179 274 15051728672884448046
23184049 59 18261111854965961070
23402655 69 10303814302110843258
23557571 272 15984824886954826117
23559900 14 17131562652346700036
25 1 12751236987116470685
25147074 1 17898858112826207702
2748010 2 17542199291497424070
2838139 119 16199861774340554512
2871803 45 10807941461593570354
3004659 81 9583523096630663304
3472631 163 17418095395383126169
38570 142 17898597473269262676
5104073 3 18335419045404452027
559249 180 11242237559628310185
633830 44 17988082184028961103
76465 3 11169909489924442962
960060 61 10015577324773603082
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
396.74
10.59
1.99
1.28
1.11
0.37
0.11
-4.24
-4.55
0.61
-0.22
-0.63
-0.29
-1.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
865.415
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
215.9
Conformer
RMSD
7
2011.09.13
0.6
Diverse Conformer
ID List
6
2011.09.13
2
7
6
5
8
4
3
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.18
10 0.62
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.12
6 0.28
7 0.03
8 0.05
9 0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 donor
1 3 acceptor
1 4 donor
6 11 14 15 18 19 20 rings
6 4 5 7 8 9 10 rings
6 7 9 12 13 16 17 rings
20
0
0
0
0
0
0
0
1
12