445354
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
8
6
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
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
4
4
4
5
5
6
6
6
7
8
8
8
9
9
9
10
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11
11
11
12
12
13
13
14
14
14
15
15
16
16
17
17
18
18
19
19
19
20
20
21
21
21
51
3
5
8
9
4
22
23
6
24
25
7
10
7
26
27
11
28
29
30
31
32
33
12
34
35
36
37
13
38
14
15
39
40
41
16
42
17
43
18
44
19
20
45
46
47
21
48
49
50
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
10
5
34
12
38
13
2
1
13
12
14
15
42
16
2
1
16
15
43
17
44
18
2
1
18
17
19
20
48
21
2
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
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
8.2309
-4.5065
-5.8652
-5.7242
-3.3782
-4.7844
-3.5265
-4.7424
-4.1392
-2.1389
-2.5008
-0.9258
0.3701
0.3489
1.4922
2.8689
3.9131
5.3345
5.6815
6.2495
7.7425
-6.5908
-6.2944
-5.3496
-6.7048
-4.5152
-5.3197
-4.8695
-3.9195
-5.647
-4.9535
-3.2497
-3.9269
-2.2283
-3.004
-1.8205
-1.9299
-0.8539
1.3408
-0.1849
-0.1482
1.3867
3.0428
3.7032
5.2698
6.7554
5.2783
5.8939
8.1527
8.1286
7.9099
1.0896
-0.7529
-0.0058
1.48
0.0258
2.1131
1.3155
-2.1475
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2.1331
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-2.2702
-0.1038
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0.2624
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0.8629
0.7566
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1.6479
1.9667
3.1128
2.2521
-2.078
-2.8411
-2.613
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-1.5728
0.0123
-1.7305
2.7968
1.5315
2.7639
0.8581
-2.7136
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0.9392
-1.574
1.2896
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1.8551
1.4805
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0.4112
1.4385
0.5327
0.4386
0.7163
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2.0223
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0.1595
0.1444
1.1385
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1.7325
0.6613
0.0646
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0.1065
0.3126
2.5717
2.1388
2.5152
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0.1698
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0.1316
-0.5854
0.2596
0.1751
-0.5901
-1.5339
0.4406
-0.5665
-0.1227
2.0573
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006CBAA00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
47.6952
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18333731347460566496
11315181 36 17023188257646276295
12091667 2 18408886256298990854
12596602 18 17748823008465975992
12616971 3 16226343555040085879
13073987 5 18187079512807643010
13288520 33 8862940576693600807
13403585 85 18333732411816085269
13964095 4 11455895758300976746
14251764 18 17676206901465831332
14341114 176 18114750330195640711
14729087 3 18202561778903731344
14844126 61 17677063459578770771
14849402 71 17386580197029066716
14933364 13 18411421704965109972
15183329 4 13326856613035344236
15716309 27 14634870855600476864
17093844 174 18409165519815703345
17780758 139 17023190439901119753
17844677 252 18409175398182572284
17980427 23 17894922840662400911
18643901 69 10591753287019053105
18927931 339 18113627789623578271
19377110 9 17023176111769095880
19489759 90 17603867810142743785
20281389 69 18342455950662351336
21033648 29 18271513269657042976
21756936 100 18341604949504812878
23198884 109 14405185062464387101
23402539 116 18040436607597527743
23559900 14 17899718781560731639
2916195 48 18343017809372273986
328310 630 16486974059368672288
4073 2 18187091667444304370
5104073 3 18115308865044222394
5364581 5 18189902096010158656
59682541 35 18410582803568552025
9953998 17 18333452036725574809
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
426.3
20.86
2.07
1.11
37.99
0.01
0.36
6.34
6.39
-2.21
-0.45
-0.49
0.02
1.58
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
848.515
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
252.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
21
9
2
20
26
15
19
18
16
13
14
7
3
4
29
12
6
11
10
25
24
22
8
28
5
30
23
17
27
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.68
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.29
21 0.42
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.14
51 0.4
6 0.14
7 -0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings
21
0
0
0
4
4
0
0
1
1