24001488
1
2
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11
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13
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16
17
18
19
20
21
22
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31
32
33
34
35
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37
8
7
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
4
4
5
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10
11
11
12
12
13
13
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15
15
16
16
17
18
18
19
19
20
21
21
7
7
9
25
5
10
5
6
7
22
8
11
23
24
12
13
10
14
15
21
26
18
27
19
28
16
29
17
30
17
31
32
20
33
20
34
35
36
37
2
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
2
2
2
1
1
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
4
5
6
7
22
3
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
12
13
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17
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19
20
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37
0.4423
1.8469
0.0147
-0.2193
-0.7331
0.3959
0.6978
-2.2105
2.2636
1.4155
0.5191
-3.0575
-2.7441
3.6474
1.998
4.2004
3.3741
-4.4381
-4.1247
-4.9717
1.6833
-1.075
-0.2426
1.3712
2.5155
-0.3983
-2.6823
-2.1061
4.3158
1.3628
5.2718
3.7921
-5.0976
-4.5406
-6.0466
1.7064
2.6269
2.237
0.6315
-1.2712
1.1915
-0.2233
1.7312
1.374
-0.4363
-0.4502
-1.265
3.2228
0.5608
-1.6328
-0.7114
-2.2884
-1.7287
-2.5134
0.3615
-1.8321
-0.835
3.8776
1.8297
1.4696
1.2797
0.9433
3.8005
1.4901
-2.4214
-0.1006
-2.9433
-1.9038
-3.3121
1.134
-2.763
-0.9909
4.9615
3.3501
2.1584
1.3867
-0.152
0.1223
-0.0312
-1.1673
1.312
-0.0358
0.5883
-0.1769
-1.1268
-0.5195
0.4434
0.6055
-0.9504
-0.1688
-0.9583
-0.524
0.4386
-0.0451
-1.199
0.3787
-2.0207
-1.3767
2.0874
-1.0469
-0.937
0.8332
1.21
-1.5451
-0.1549
-1.5634
-0.9087
0.813
-0.0504
-1.1706
-1.2845
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
016E3BD000000004
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
75.7126
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.531
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 15721323596357746716
116883 192 18336262332274095837
11833330 49 18042967558557565028
12422481 6 18121185888392994696
12592029 89 17900832848605631320
12617007 42 18261108582206364045
12788726 201 17751924610160532040
13134695 92 17989198253082879305
13533116 47 18129380566056346627
13544653 18 18202000984543928967
13681431 1 18336558186806464544
15238133 3 17773620272953911529
15502722 9 18118130388027488869
15664445 248 18260548905476737304
16945 1 17973718082735509666
17357779 13 18269822134578583453
17492 54 18043552671000994524
1813 80 18335708204151397004
18785283 64 18116724112682028061
20600515 1 18341061709050493055
21033648 29 17988062419132907371
21285901 2 18197494013430457383
21304303 282 16743913159090430348
221490 88 18116442616441639795
23352939 185 18410584972327089204
23366157 5 17751080416963409885
23419403 2 18127667410105748916
23557571 272 18190456069992854902
23559900 14 18335696183192284111
2748010 2 18267000826285541900
298252 57 17322398554265982488
314173 41 18334296457097099275
38695281 34 17977105978956864028
46194498 28 18260829353966781631
6442390 28 17113258841355677940
6443956 14 18272651242437080723
7364860 26 18191308375792764829
81228 2 17980218399536661379
9709674 26 18189898793818455667
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
416.34
7.71
3.63
1.3
6.58
3.44
-0.41
-5.93
0.56
-2.77
1.36
-0.67
0.77
0.63
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
903.435
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
224.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
4
10
7
11
15
3
9
6
12
14
13
2
8
5
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.57
10 0.18
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 -0.3
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.12
5 0.3
6 0.14
7 0.57
8 0.09
9 0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 donor
1 21 hydrophobe
1 3 acceptor
6 8 12 13 18 19 20 rings
6 9 10 14 15 16 17 rings
7 2 3 4 5 7 9 10 rings
21
1
0
1
0
0
0
0
1
5