439197
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
8
8
8
8
8
8
8
8
8
7
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
2
2
3
3
4
4
5
5
6
6
7
7
8
9
10
10
10
11
11
11
12
12
13
13
14
14
14
15
15
16
17
17
19
19
20
21
21
21
12
16
13
30
15
33
16
34
17
35
18
39
19
40
18
20
11
20
29
12
13
22
15
23
14
24
16
25
26
17
27
18
19
28
31
32
21
36
37
38
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
10
12
13
22
1
1
12
1
15
11
23
2
1
13
2
14
11
24
2
1
15
3
12
17
27
1
1
16
1
4
14
18
3
1
17
5
15
19
28
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
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
1.1699
-0.3762
-1.073
2.3723
-0.1145
4.2837
-0.4053
3.5365
-3.3512
-2.0925
-0.7932
-0.1485
0.1135
1.5367
-0.9415
2.0559
-0.2856
3.346
-1.1056
-3.2613
-4.466
-0.9191
-0.079
0.1175
2.1798
1.544
-1.9498
0.7091
-2.138
-0.4093
-2.0766
-1.2583
-0.1803
2.0263
0.3196
-5.3777
-4.4298
-4.4857
5.1376
-0.9495
-0.2905
3.5426
-1.1941
0.6081
-2.8207
1.3652
-5.1222
-0.4751
1.5017
1.2951
1.1565
-0.1911
2.3235
2.1099
-1.3742
0.7234
-2.7256
0.4471
-3.9375
1.4562
1.6016
1.22
-0.2818
2.4402
2.9044
2.2318
-1.3641
-2.7933
1.2776
3.4447
-3.9547
-3.9439
-1.214
1.3838
-3.6711
1.5445
2.5692
0.7994
1.2024
-5.8752
0.194
0.1491
1.5998
-1.6458
-1.5364
0.0998
-0.0509
1.2184
1.335
-0.6122
0.0067
-0.3576
-0.4049
0.1068
0.1923
-0.2663
-0.1175
0.4395
0.3194
0.1109
-0.7798
1.0952
-1.4497
-1.4949
-0.2926
1.1989
-0.2377
0.3389
-1.6272
1.116
-0.1863
1.4026
1.9853
-2.1168
-1.7213
-0.1789
-1.2879
-1.5232
0.5543
0.2362
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006B39D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
43.3838
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
86.41
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 17054425554916809249
116883 192 17980762958688145279
12553582 1 17759811737916610258
12788726 201 18125709338879035351
13083527 12 17759217627969824467
13140716 1 18339086964866438947
14863182 85 18264499403410495733
15042514 8 18409444821602382586
15309172 13 18410858724530608465
15906896 17 18270392927058248559
16945 1 18122355828239835775
18915476 22 17829587488939219389
19591789 44 18410011013945181159
20028762 73 18271509910829405543
20645476 183 17895210925287954388
20905425 154 17476643079243199422
21054139 6 18199445776225646901
21421861 104 17759241791519525449
21524375 3 18259982669715033545
23184049 29 17978229688176684188
23402539 116 18271791420049705868
23557571 272 18128543854602479228
23558518 356 17828478411997671032
23598288 3 18042982054077138602
23728640 28 18337092515488319946
257057 1 17546444943567201603
2748010 2 18266202585212889087
3084891 72 18410569544224157232
3091708 16 9122600155766197395
3250762 1 17836918263284186753
34934 24 18259979410020069992
352729 6 18410584997748577273
43471831 8 18122903127353665824
58807428 26 18340759326220406354
59755656 215 17905325130819941533
7364860 26 17692244145328006477
81228 2 18123740113410945219
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
374.37
5.55
5
1.09
0.15
7.43
0.03
-4.62
-0.45
-2.11
0.25
-0.04
0.17
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
759.462
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
214.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
52
60
17
65
29
56
35
62
21
40
59
61
45
64
50
47
55
25
12
63
27
23
28
9
42
30
3
37
53
6
26
39
44
18
57
31
49
8
7
43
24
46
15
22
11
20
58
32
54
34
13
41
38
36
10
51
19
33
16
14
4
2
48
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.56
10 -0.73
11 0.3
12 0.28
13 0.28
15 0.28
16 0.62
17 0.28
18 0.66
19 0.28
2 -0.68
20 0.57
21 0.06
29 0.37
3 -0.68
30 0.4
33 0.4
34 0.4
35 0.4
39 0.5
4 -0.68
40 0.4
5 -0.68
6 -0.65
7 -0.68
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 6 8 18 anion
6 1 11 12 13 14 16 rings
21
6
5
1
0
0
0
0
1
2