5488454
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1
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2
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1
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2
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1
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2
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1
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1
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1
11
13
15
14
33
2
1
12
13
17
16
34
2
1
13
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12
11
35
2
1
14
2
11
18
19
1
1
15
9
21
11
36
2
1
16
12
25
20
37
2
1
23
19
21
30
8
10
1
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
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13
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56
-0.8186
-2.3043
0.2463
-0.8639
2.3233
-3.4839
4.0046
-1.3431
-3.4807
-2.6908
-1.6656
0.8037
-0.477
-1.3228
-3.0103
2.0353
1.1093
0.0319
-1.385
2.9229
-2.9113
2.1377
-2.125
3.0109
2.8918
3.7056
-3.5918
-4.7678
3.8773
-2.0719
4.5642
4.6494
-1.8238
0.5471
-0.2876
-3.7711
1.6829
3.7474
2.3022
3.2846
-1.4795
-2.064
3.6517
-4.2645
-3.9956
-2.6401
-4.655
-5.3791
-5.3846
3.1989
5.1648
5.3204
-3.2427
-2.5972
4.6478
-1.4238
2.6446
-0.2493
-0.1358
-2.5104
-1.5249
-0.4964
-2.3504
-3.7795
1.9152
-2.9074
1.0462
1.6996
1.444
-0.1601
0.7793
2.2171
0.45
0.0482
-1.5089
1.0989
-0.4324
-0.3791
-1.5837
-0.1342
3.1412
1.3256
3.1098
1.608
-1.1174
-2.7185
0.3404
-0.8797
1.8871
2.4938
0.6674
0.5327
2.8125
3.5415
3.9948
2.6161
2.4139
-0.9866
2.2786
2.9506
3.9437
3.4867
1.2771
2.5154
0.902
-1.8952
0.525
-1.6415
-2.179
-3.7992
-2.8808
-4.4993
-0.9471
2.6309
3.4734
1.3759
1.8586
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0.0095
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0.6866
0.5738
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1.6035
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1.3427
2.2809
0.883
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1.1119
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0.6652
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0.0107
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1.3759
1.2913
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0.7179
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0.1095
1.0169
1.5432
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3.2181
-2.4062
0.8622
-0.5772
0.391
-2.4871
-1.5518
-0.8813
1.6638
-3.25
-2.0935
-2.7521
-2.7899
-0.4909
-1.2671
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0053BF4600000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
118.0804
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
96.987
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10369192 42 15141551106947766926
10764073 3 17833316057534147699
107951 10 17459207212907616179
11578080 2 17917140723169112552
11595378 159 8142079879544708140
11640471 11 13119111712213167840
12363563 72 15626222411886700680
12422481 6 16823864086795291867
12553582 1 18200334134101877284
12788726 201 18051985718753896688
13224815 77 18042413593839139940
14341114 328 8285900411278510589
15475509 35 11956867435999324685
15664445 248 17476059707063176655
17349148 13 17203056187844522700
17809404 112 17489862748447636998
17980427 23 17604686972824736632
18603816 31 15838205909118125036
18981168 100 15140946366398318946
19319366 153 17604148103961341512
20602899 9 17988369169902308297
20764821 26 17628949766702133958
20775438 99 17698406100885502277
20775530 9 17271163447078991774
21781051 124 18413101772113437983
22182313 1 18115313413383174176
22393880 68 18341620373270124932
23227448 37 16588607364599050973
23559900 14 17988914596262957720
238 59 18115877459112028422
3027735 51 17415854482936411759
4280585 95 18342735205299160678
463206 1 18339362942622796134
484985 159 16987465081620511871
5252454 2 15285366111011231330
57527585 21 17318189563608996789
70251023 43 17977955909892469023
9709674 26 18270676601105641932
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
601.63
8.15
3.53
2.5
3.43
0.81
-0.99
-0.97
5.82
-1.76
0.97
-0.02
0.63
-0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1332.778
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
314.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
40
1 -0.68
10 -0.9
12 0.14
13 0.28
14 0.4
15 0.33
16 0.14
17 -0.12
18 0.49
19 0.49
2 -0.68
20 -0.14
21 0.49
22 0.05
23 0.03
24 0.03
26 -0.15
27 0.27
28 0.27
29 0.08
3 -0.57
30 0.18
31 -0.15
32 -0.15
4 -0.57
41 0.4
42 0.4
43 0.15
5 -0.53
50 0.45
51 0.15
52 0.15
53 0.4
54 0.4
55 0.45
56 0.45
6 -0.57
7 -0.53
8 -0.53
9 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
19
1 1 acceptor
1 1 donor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 23 anion
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 cation
3 8 10 30 anion
6 11 12 13 14 17 18 rings
6 11 14 15 19 21 23 rings
6 12 16 17 20 22 24 rings
6 20 24 26 29 31 32 rings
32
6
6
0
1
1
0
0
1
420