6764767
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53
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1
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1
1
1
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1
1
1
1
1
1
1
1
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13
16
30
27
31
22
9
12
13
7
11
22
40
21
25
10
14
11
15
13
18
32
33
17
34
16
35
17
36
37
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39
20
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26
25
41
27
42
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43
28
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48
49
50
51
52
53
2
1
1
1
1
2
1
1
1
1
2
1
1
2
1
2
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1
1
1
1
1
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2
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1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
6
-1
7
11
10
13
3
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
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51
52
53
-0.5887
-6.3746
3.5435
1.1076
-2.9226
-1.0961
0.1431
4.9794
-3.9413
-3.4209
-2.0009
-3.1251
-1.7004
-5.2884
-4.1943
-5.5556
-6.0974
-2.95
3.3678
2.5317
4.6108
1.1999
2.8853
3.0155
4.1209
5.4643
3.8884
5.1142
4.5683
-5.7727
4.4881
-4.1104
-2.373
-5.723
-3.7115
-7.1606
-1.9525
-3.684
-3.078
0.3082
2.2312
2.062
6.4302
5.8461
5.5637
4.6167
3.8756
-5.3537
-5.0352
-6.5665
4.0498
4.6625
5.419
0.4861
-0.2461
-3.5576
1.0332
0.0619
0.5973
0.7813
1.614
-0.0502
0.1339
0.3745
-0.0753
0.3216
-0.3034
0.0775
-0.1775
-0.366
-1.5234
0.088
1.1674
0.3618
0.9952
2.4557
-1.2311
2.6248
-0.7078
-2.2818
-2.0194
3.996
-0.0476
-4.5831
0.3065
0.534
-0.4549
0.2317
-0.5647
-1.8928
-2.1698
-1.6265
0.7643
3.2991
-1.461
-0.5274
-2.7835
3.9724
4.6412
4.4337
0.96
-0.8261
-0.1357
-5.5329
-4.6614
-4.4522
1.8915
-2.2654
-0.7766
-2.4976
2.0356
-0.9264
-0.4079
0.549
1.069
-0.2117
-0.0418
3.4574
1.4377
1.2496
-1.3517
-1.178
0.1091
3.8725
-0.3901
-0.6369
0.2182
-1.2732
-0.3083
-0.7221
0.283
0.4741
-0.4546
0.1442
0.6658
-3.5427
-0.4718
3.7418
3.9718
2.2308
-2.3079
0.2223
3.6111
3.3801
4.9544
0.5867
-0.5016
-1.1919
0.9426
0.3835
1.1213
-0.2172
1.3916
-3.6382
-3.7658
-4.2917
-0.795
0.6067
-1.0341
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006738DF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
120.6514
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.955
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 14979121245976675734
10951579 204 17169822285280811973
11059845 2 15765856901391524562
114674 6 18187933833464277298
11796584 16 16588024619600278984
12107183 9 17768543693759424121
12236239 1 17561366192350258228
12596602 18 17131826552096046226
12758862 65 18260819360116435578
13533116 47 18341898480538579922
1361 87 17750819661120743818
13636023 51 17676759981463554520
15183329 4 14923940146292040831
15250474 111 17846207886803462783
15510800 12 18041851593237548122
17809404 112 17749677384360371368
18681886 176 15410337779530375528
19315092 285 17774712048955489546
19377110 9 17275114937444918043
20511986 3 17775272876825515229
21223535 225 17969491607869237365
21781051 124 15213599909583590705
22061861 79 18187081754574745959
23559900 14 17168153359604930412
23569914 152 17326296980664688871
23572383 38 18040718107832079497
23845131 108 18052808441603996568
3298306 158 16877659046273094715
341906 21 15698010595563793904
4015057 19 18409727396154343025
404807 14 17693098461626493191
439807 62 17986660666931738007
4403749 210 17760645168110526200
44062 13 16515978059259462235
508706 21 17532100405469949707
5309563 4 18051976922929835030
6823239 73 16950861274959914888
86090 222 17896060779220974378
8988823 20 18412543223784037516
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
594.56
16.23
3.34
2.91
9.06
1.8
1.25
2.88
-3.94
-10.2
-0.15
6.9
0.64
2.31
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1311.53
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
320.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
7
8
3
5
6
2
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.57
10 0.09
11 0.36
12 0.3
13 0.63
14 -0.15
15 -0.15
16 0.08
17 -0.15
2 -0.36
20 0.09
21 0.31
22 0.54
23 -0.15
24 -0.15
25 0.17
26 -0.15
27 0.08
28 -0.15
29 0.14
3 -0.36
30 0.28
31 0.28
34 0.15
35 0.15
36 0.15
4 -0.57
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.48
6 -0.51
7 -0.37
8 -0.62
9 0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
5 5 9 10 11 13 rings
6 19 21 24 26 27 28 rings
6 8 19 20 21 23 25 rings
6 9 10 14 15 16 17 rings
31
0
0
0
1
0
1
0
1
4