4200704
1
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11
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13
14
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19
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32
33
16
7
6
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6
6
6
6
6
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6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
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3
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12
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18
18
5
3
4
5
7
8
11
19
20
6
9
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21
13
22
15
23
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24
18
25
14
26
14
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29
17
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33
2
1
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2
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5
10
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-0.0493
1.0347
0.9525
2.3648
-0.13
-1.405
1.1186
0.7142
-2.2193
-1.8135
3.0553
1.0404
0.6361
0.7991
-3.4422
-3.0362
-3.8506
4.2305
2.3054
2.9287
1.3018
0.5883
-1.9129
-1.1879
2.5841
1.1659
0.4482
0.7377
-4.0757
-3.354
-4.8025
4.6866
4.7543
3.3006
0.7789
-0.658
1.3334
1.6138
0.9748
-1.175
-1.4194
0.5458
0.7905
1.6574
-2.5589
-2.8033
-3.373
-0.0674
0.1774
-0.2515
1.134
2.2234
0.5922
-0.546
-0.9783
0.681
1.1198
2.3739
-3.0023
-3.4372
-4.4505
-0.4023
0.0335
-0.7294
1.4155
0.4202
0.6404
0.4364
0.2739
0.7331
0.3234
0.0392
-0.9829
1.3863
1.0871
-1.2818
-0.5498
-1.1391
1.2302
-0.0326
0.8144
-1.5547
-0.5065
-0.9169
1.3635
1.3141
-1.848
2.37
2.1213
-2.1076
-1.2177
-2.1226
2.0919
-0.1543
1.6304
-2.5831
-0.719
-1.8597
-0.2909
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0040190000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
82.9928
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10922049 32 18334298707891713638
11578080 2 17316487193260328324
12035758 1 18124891306712439136
12553582 1 17836087775765412819
13083527 12 18048848871676053066
13132413 78 15023871893534681553
13149001 5 17981048827490681268
15163728 17 17241059699378779404
15209289 33 18129670823249225345
15309172 13 18337109080733964577
16945 1 18202277047877683913
17492 54 18117826922812870311
18981168 100 9077387181133234539
20344682 1 17749386026859286029
20600515 1 16817946553842926184
20645476 183 17750510861719604064
20645477 70 18339067195659132559
21421861 104 18120383055408880481
21524375 3 18336262448475277626
21731516 1 17982168916385555735
23114952 82 17970616394751302405
23227448 37 17391082799896879124
23402539 116 18272094907219293428
23419403 2 17761545465716174170
23557571 272 16371016182916575889
23598291 2 17916597406011860417
238 59 18047719806858121149
2748010 2 17834675276627108033
3060560 45 18266159803107067821
34934 24 18200887162486367905
5262128 65 17978785714695909647
589210 1 17979924808615808528
633830 44 18202286947714328949
81228 2 17326321628980430474
81539 233 18261104171174588014
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
369.3
5.33
3.59
1.42
1.11
1.49
-0.11
-2.04
-1.64
-2.21
0.61
0.3
0.31
-0.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
770.69
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
209.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
41
23
39
48
14
54
53
57
38
32
49
12
34
61
11
26
31
58
8
36
3
20
66
68
25
19
27
18
10
2
64
56
28
45
43
4
30
46
9
60
17
42
37
6
22
24
50
63
7
16
62
51
5
35
55
67
15
33
40
65
13
44
47
59
21
52
29
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.38
10 -0.15
11 -0.29
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.3
2 -0.48
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.12
30 0.15
31 0.15
32 0.15
33 0.15
4 0.44
5 0.35
6 0.09
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 18 hydrophobe
6 3 7 8 12 13 14 rings
6 6 9 10 15 16 17 rings
18
0
0
0
0
0
0
0
1
1