23731530
1
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5
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31
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41
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43
8
8
7
7
7
6
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
1
1
1
2
3
3
3
4
4
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5
5
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11
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15
15
17
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18
18
18
19
19
20
21
21
22
22
23
23
24
12
16
10
12
31
13
16
37
11
14
7
8
25
26
12
27
28
18
29
30
10
11
15
17
16
14
21
22
19
32
20
33
34
35
36
20
38
39
23
40
24
41
24
42
43
2
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
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
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39
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41
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43
3.8375
-2.1834
1.5286
-3.1588
-1.3372
4.4829
3.0311
4.6003
-0.4014
0.978
-1.3417
2.874
-3.1601
-2.2389
-0.9216
-2.2727
1.837
6.0529
-0.0626
1.3167
-4.062
-2.2292
-4.0427
-3.1268
4.9532
5.0407
2.4747
2.5613
4.054
4.1414
0.856
-1.9944
2.9141
6.6194
6.5317
6.1152
-3.8163
-0.4676
1.9844
-4.7766
-1.5223
-4.74
-3.1118
0.8975
1.8469
0.521
-0.1134
-0.1023
-1.81
-1.3329
-3.3152
2.0153
1.811
0.8952
0.1633
-1.1746
-1.1606
3.2959
0.9357
2.8871
-3.7651
4.3721
4.1676
-2.2292
-2.2289
-3.2879
-3.2885
-1.561
-1.2644
-1.8632
-1.5708
-3.865
-3.5673
-0.2244
3.4708
2.8183
-3.255
-3.5543
-4.8427
-0.1349
5.3689
5.0067
-2.2369
-2.2419
-4.1128
-4.1136
-0.2193
2.0687
-0.021
1.3562
-0.7744
0.2233
0.2151
0.4753
-0.1748
-0.2096
0.0567
-0.0274
0.4477
-0.5992
-0.3625
1.2581
-0.4318
0.4794
-0.5849
-0.6195
0.6031
-1.5018
-0.303
-1.3543
-0.7362
0.9949
-0.5677
1.1774
-0.2997
1.4382
0.1415
-0.3455
-0.4721
1.265
-0.4822
0.6609
2.1303
-0.7328
-0.7928
1.4215
-2.328
-0.19
-2.0604
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
016A1D4A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
66.4097
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.702
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10483366 6 17977922628633946493
10622 236 17986096629724226327
11014199 57 18410571765155207606
11069576 57 17909533296726981287
11315621 246 18196104244541321894
11578080 2 17771048678402724569
12107183 9 18340781394564174635
12553582 1 18409731802579337270
12990986 174 18266175042194489150
13004483 165 18410289168859249305
13009979 54 17987252177362161320
138480 1 14880027425557962830
14114206 34 17313950697639897306
14117953 113 18197216954012494719
14844126 61 17974564702721192506
14863182 85 17904197380246736156
15042514 8 18265896852144534228
15230672 131 17112699186407583590
15375462 189 17409381997792558161
15927050 60 16756058265504593917
16719943 64 16969137039373058086
16728300 4 17102560649109255307
17138139 8 16258974087919389287
17492 89 18266179611791902347
20645477 70 17684075169334346629
20775530 9 18271242815424060158
21133410 52 17693634311280405334
21421861 104 17982475959444698963
2255824 54 17905329881011670204
23598288 3 18044388127591038572
23728640 28 17832416506260596040
4409770 3 17974564693667215932
484985 159 18045771291591372878
5364581 5 18195221366979433448
56633871 153 18341618066461691203
613672 6 18192683783446068186
7097593 13 18270693063778415441
7970288 3 18409165549749677394
9981440 41 17255961169831973960
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
467.23
9.26
6.43
1.18
10.82
2.53
0.23
-15.72
1.58
2.66
-1.37
-1.21
-0.11
-2.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1004.301
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
255
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
40
53
10
19
38
46
21
52
51
16
29
42
11
23
22
54
49
44
58
15
45
20
25
9
47
17
50
31
26
3
48
55
37
41
18
27
35
32
13
36
39
33
57
34
5
14
12
24
8
56
30
2
28
7
6
43
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.57
10 0.12
11 0.36
12 0.57
13 0.12
14 0.18
15 -0.15
16 0.63
17 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.55
31 0.37
32 0.15
33 0.15
37 0.37
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.63
7 0.06
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 13 14 21 22 23 24 rings
6 4 5 11 13 14 16 rings
6 9 10 15 17 19 20 rings
24
0
0
0
0
0
0
0
1
8