67927931
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0.6967
-3.614
1.0878
1.5164
-4.9345
1.3185
1.2688
-0.2555
2.2208
0.2794
1.0331
2.9426
-0.5604
2.1614
-1.3424
3.4425
-2.6661
-1.8943
1.7707
3.2142
3.286
-2.9424
4.5557
4.4783
-3.7544
-6.0942
-7.2151
2.2887
0.2988
1.9726
-0.497
-0.1201
0.8165
-0.0397
1.0936
3.2675
3.5878
-1.2287
3.592
-2.1308
4.2336
2.5335
3.1461
1.3311
1.6765
2.8296
3.2444
-3.9543
5.4821
5.3411
-4.9732
-6.4166
-5.7883
-6.899
-7.5251
-8.0843
-3.6707
1.5007
-0.5917
3.1188
0.0173
0.7689
1.7386
-1.037
-1.3321
1.077
4.0474
3.3347
-2.4082
-2.7327
-0.1357
-0.706
-0.5738
-2.844
3.8622
4.745
-3.4614
-1.9297
-1.4346
-2.8141
0.3911
0.8734
0.1965
0.8039
1.6803
1.4288
1.801
0.2145
1.6301
3.8806
5.089
2.6778
3.0865
0.9325
0.3649
-3.9043
4.8077
5.0362
5.4849
4.5384
2.8575
4.1296
-4.5444
-2.3207
-0.9196
-3.3852
-0.8665
1.1351
1.7966
-0.0623
-0.728
0.8575
0.2789
0.801
0.4565
0.1735
-0.396
0.9591
-0.2282
0.3707
0.0341
2.0348
-0.8496
0.4226
0.2621
-0.1078
0.3537
-0.2968
0.257
0.17
-2.1595
0.904
-0.5341
0.1685
-0.7248
-0.8404
0.2572
-0.5025
-1.2638
1.4682
-0.7289
-1.0076
1.7707
2.58
2.8226
-1.0135
-0.5166
1.2374
-0.4276
0.2546
-0.2165
0.1053
1.3016
1.7114
0.1009
-2.9032
-2.5803
-2.1069
-0.6323
0.1267
-0.9621
-1.1692
-0.8928
0.5108
-1.0059
-2.2799
-0.7654
-1.3328
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
040C7F7B00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
101.5582
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.552
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10693767 8 17986098626963205119
10763959 59 18261951848281472421
10930396 42 18190998168408121258
12166972 35 18201155452102753857
12173636 292 17474951407531568420
12422481 6 18120067702316097896
12788726 201 17973451997107195170
13540713 4 18189342428033971219
138480 1 18411986840951318392
14068700 675 17988077764560504009
14117953 113 18411982477897912460
14955137 171 18050320026945245523
15081414 286 18269849635291466586
15210252 30 18261118426582467726
15230672 131 17977949318189275892
15439362 3 18338234972067112556
16988056 13 18336537240409666325
20600515 1 17986969448634723706
20642791 105 17326038565278063202
20642791 239 18263103109606174678
21285901 2 17913776011677737318
21641784 216 17829071830791443246
221357 26 18338511916406486567
22149856 69 18270969059648449035
23366157 5 18189334752716370946
23419403 2 17557395740483753016
23558518 356 17973156515556537835
23559900 14 18412257346719017115
24771293 8 18201148859175032418
24771750 20 18118703220595053398
266924 87 17765143260941015679
283562 15 17905052452353244106
3178227 256 18337968787980779523
3380486 145 17762641498425780800
350125 39 18266191693492604179
46194498 28 18187080659463925077
5081480 168 18410849936953571213
5265222 85 17545611514498035924
53794403 172 18261675986594707733
6287921 2 18118131500297210221
9981440 41 17906449183732234362
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
538.68
10.36
6.21
1.23
20.14
5.07
0.1
-0.03
4.09
-8.82
0.85
-0.21
1.05
1.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1122.103
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
307.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
4
2
9
1
5
10
3
6
7
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.2
11 0.27
12 0.27
13 0.1
14 0.1
15 -0.15
16 -0.15
17 0.09
18 -0.15
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.3
3 -0.57
38 0.15
39 0.15
4 -0.81
40 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.37
6 0.37
7 0.27
8 0.1
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
6 1 3 8 9 13 14 rings
6 8 13 15 17 18 22 rings
6 9 14 16 21 23 24 rings
27
1
1
0
0
0
0
0
1
2