64962634
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36
17
8
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6
1
1
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9
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9
23
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9
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21
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14
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32
17
18
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34
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36
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6
4
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9
20
3
1
8
5
10
14
22
3
1
2
5
10
1
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-1.7042
2.8046
-0.0306
0.0763
2.6131
0.954
1.3228
2.1402
2.1893
0.6158
0.142
2.5444
-1.3482
2.632
-2.2448
-1.82
-3.6132
-3.1884
-4.0851
0.4336
1.5757
2.5322
3.4622
-0.1499
-0.7373
0.4166
2.401
2.7286
3.4576
2.3179
3.7254
2.2367
-1.1341
-4.3252
-3.5559
-5.1505
0.8316
-1.4958
2.43
0.2167
0.6677
-0.9698
-1.5083
1.5378
-0.6377
1.4752
-2.2519
-2.4223
0.042
2.9634
0.2947
-0.3922
0.1134
-0.5737
-0.3208
-1.7515
-0.6885
1.1615
0.9242
-3.1093
-1.634
-2.6402
-3.2249
-2.8994
-1.8702
3.6201
2.9948
3.3797
-0.5877
0.3056
-0.9105
-0.4619
2.2543
-1.6573
0.6185
-0.1596
-0.9146
-0.2064
1.1726
0.1413
-1.0266
0.183
1.7956
1.0863
-0.3342
-0.0779
0.7039
-1.573
0.5032
-1.7736
-0.7356
-0.7768
1.8545
1.0916
-1.4097
1.1785
1.9354
2.783
0.3548
2.0561
0.8425
0.7402
-0.1357
-1.0115
-2.3933
1.3019
-2.7385
-0.8921
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF404A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
86.0801
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12202030 40 17313403205110127283
12326174 3 18337941363849215732
12553582 1 18268154145253572391
12716301 132 17388832056501976530
13009979 54 17346332448437745430
13134695 92 17825644708645213418
14787075 74 17764877183801154635
14817 1 15286201859790927801
15852999 172 18120931973915141704
16752209 62 17274542015052266873
16945 1 18260830397158524484
1813 80 18127689336225044582
18186145 218 18187369835031783735
19765921 60 18196079178125335233
20361792 2 18268982103447584847
20600515 1 17698136492402269897
20645477 70 18341887515835278935
21524375 3 18052244391558952084
21731516 1 18267020544438368590
22112679 90 17979641139100252570
2255824 54 18411135848689344806
22907989 373 16893715527747580100
23402539 116 18196379126400230854
23419403 2 17833312887563179494
23598291 2 18202011993077904297
25 1 18268149949160156100
2748010 2 17974030610515759066
3286 77 18040989601626911139
3323516 105 18186805803031739251
34934 24 18131353029154051417
394222 165 18196073654982054792
4340502 62 18189900988604350659
474 4 18267865171401164796
495365 180 17677308555876067127
6992083 37 17342686390565185224
77492 1 18060136552994744721
81228 2 17621585125669591377
9981440 41 16405327838894304136
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
371.18
5.58
2.57
1.83
3.63
0.45
-0.21
-0.04
1.74
-3.13
-0.98
0.67
-0.54
-0.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
772.43
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
211.1
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
20
8
17
9
18
5
4
11
3
7
14
2
21
12
15
16
13
6
10
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
13 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
23 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 13 15 16 17 18 19 rings
6 4 5 6 8 9 10 rings
19
2
0
2
0
0
0
0
1
6