51026319
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8
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1
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15
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24
5
13
18
5
15
17
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25
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46
2
1
1
1
1
1
1
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1
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1
1
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1
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1
2
1
1
1
1
1
1
5
3
4
6
7
3
1
6
5
9
11
14
1
1
7
5
10
8
25
2
1
8
7
16
12
26
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
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46
0.4082
4.7916
-1.6538
-0.0913
-1.2816
-2.3962
-0.8665
0.0283
-2.7004
-2.1534
-1.7592
-0.9533
-1.9937
-3.6746
-0.3458
1.3324
1.2302
-2.5571
-3.7457
2.5756
2.4069
3.6459
3.7301
6.0236
-0.244
0.3643
-3.7646
-2.1776
-2.8729
-1.9657
-2.2946
-1.6959
-1.4847
-0.3924
-2.9991
-2.0214
-4.5448
-2.8947
-2.0069
-4.6621
2.6526
2.3938
4.6666
6.159
6.1278
6.8283
3.1444
1.0256
-0.702
0.8436
0.0014
0.8809
-0.961
-1.9777
0.2071
-1.2288
2.2846
-2.9688
-2.1464
0.9835
2.182
-1.1773
0.2281
0.0263
0.6053
-1.7956
0.9502
0.3127
-1.043
0.3247
-0.4527
-2.6373
0.1962
0.7264
-1.865
-1.6675
3.0341
2.6466
-3.5805
-3.6422
-2.2726
-2.5997
1.4369
-0.6223
0.8417
0.7507
-2.8502
2.0004
-1.5782
-0.0355
-0.4755
1.0418
0.0992
-0.3746
-1.2511
-0.1601
0.0119
0.6318
1.126
0.3883
2.0011
1.886
0.7089
-0.2688
-1.12
-0.1668
0.1522
0.226
-0.1189
-2.1348
-1.4466
0.3608
-0.3123
-0.1765
0.1601
-0.2218
1.8871
1.2101
2.2611
2.8142
1.3695
2.8709
0.1146
1.7404
0.4695
-0.9264
-0.7035
-2.1189
0.3002
-2.9523
-2.6209
-2.0088
0.6074
-0.5837
0.2759
0.8038
-0.9625
-0.4147
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030A998F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
147.0793
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
47.76
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18411415137928459334
10863032 1 18333727992721973011
10871710 139 18270399378257583757
10948715 1 18042680599128721463
10967382 1 18338237068237220290
1100329 8 18341336707317001393
11315181 36 18343017831401180312
12035759 4 17910369733486901661
12236239 1 17989205902604100305
12423570 1 17120282539287702491
12553582 1 18412265043226558400
12788726 201 17988355971109430025
12969540 114 18335126566900805231
13027679 85 18266463281195720569
13140716 1 18195540409022628048
13224815 77 18407761447878136018
13583140 156 16950562190480173376
13994607 96 18187939390486650782
14790565 3 18269277863433423977
15163728 17 15694652571278704593
15183329 4 18411707548646617878
15309172 13 18340215089434322747
16945 1 16916771956322643335
17349148 13 18188474793015746618
17492 54 18338214013063779047
18927931 339 18411992360321943062
19765921 60 17749933484765339795
200 152 18342450435338871836
20775438 99 15900041742679604223
21197605 99 17834972867102589009
2334 1 18337393858677630434
23402539 116 18343298167641806596
23419403 2 17968668249779305531
23493267 7 17385435531744903696
23559900 14 18341889745424789768
2748010 2 18335999591870636859
34934 24 18334857199568751120
350125 39 18117850025283608419
394222 165 17390481044802557515
4340502 62 17459476555155739977
90525 40 18126847084078443583
9709674 26 18267873783226993454
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
472.21
7.58
2.67
1.46
11.73
0.05
-0.02
-1.78
1.29
-0.56
-0.1
-1.89
0.26
-0.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1068.301
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
244.4
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2010.09.21
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.57
11 0.06
13 0.27
14 -0.29
15 0.57
16 -0.14
17 0.12
18 0.41
19 -0.29
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
5 0.57
6 0.14
8 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 cation
5 4 5 6 11 15 rings
5 5 6 7 9 10 rings
6 16 17 20 21 22 23 rings
6 3 5 6 14 18 19 rings
6 3 5 7 8 12 13 rings
6 4 5 7 8 16 17 rings
24
4
3
1
0
0
0
0
1
2