5281232
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
8
8
8
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
2
2
3
4
5
5
5
6
6
6
7
7
8
8
9
9
10
10
11
11
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13
13
13
14
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
21
22
22
22
23
47
24
48
23
24
7
9
13
8
10
14
11
25
12
26
15
27
16
28
12
29
30
31
32
33
34
35
36
17
37
18
38
19
39
20
40
21
23
22
24
41
42
43
44
45
46
1
1
1
1
2
2
2
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
5
9
13
7
25
11
2
1
6
10
14
8
26
12
2
1
9
5
27
15
37
17
2
1
10
6
28
16
38
18
2
1
11
7
29
12
30
8
2
1
17
15
39
19
21
23
1
1
18
16
40
20
22
24
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
41
42
43
44
45
46
47
48
8.9186
-9.2152
10.0636
-9.2923
2.705
-3.1774
1.6431
-2.1377
4.0927
-4.58
0.2367
-0.7303
2.4566
-2.949
5.1809
-5.1452
6.5428
-6.5536
7.6711
-7.2018
7.7344
-6.6046
9.0026
-8.661
1.8476
-2.3521
4.228
-5.187
-0.0621
-0.4533
2.8308
1.4204
2.9854
-3.838
-2.7218
-2.142
5.0545
-4.5339
6.6056
-7.1067
8.3693
6.767
8.1656
-5.5374
-6.7254
-7.1008
9.8016
-10.1743
-1.1992
2.2161
0.7058
0.1349
0.0864
-1.8969
-0.7335
-1.0547
-0.3171
-1.5642
-0.4364
-1.3488
1.5128
-3.333
0.4593
-0.402
0.0052
-0.1193
0.7307
1.0132
2.1749
2.223
0.1047
1.0381
-1.7578
-0.0317
-1.3563
-2.3417
0.5589
-2.3548
2.2064
1.7963
1.7162
-3.7623
-3.9389
-3.4483
1.4943
0.358
-1.0402
-0.9298
2.2832
2.6132
2.7787
2.1269
3.1037
2.4171
-1.5933
2.2513
-0.585
-0.2991
-0.1395
0.6014
0.1872
0.0615
0.031
0.2265
-0.0394
0.2615
0.2278
0.0372
0.6207
-0.3311
0.102
-0.1046
-0.1011
0.0899
0.0242
-0.2453
0.4414
-0.9063
-0.2352
0.0743
-0.283
0.5353
-0.3367
0.7215
0.5322
-0.2624
-0.142
0.7991
1.5597
-0.8093
0.5526
-1.061
0.3966
-0.5792
-0.398
0.5632
1.3278
0.6919
-0.3647
-1.1163
-0.2662
-1.8633
-0.7501
-0.0961
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005095D000000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
54.1233
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.866
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18040434378862734219
106641 1 7853572405489288770
10674148 151 18113615707880412696
11135609 99 10015569623981669817
11315181 36 17418099861742912659
11408170 132 18337114570799772444
11410812 94 14404914548877375523
125118 31 18261956358002563572
12758862 11 18202560713298123041
13530399 1 17822300136698926972
13726171 33 17972876965965203641
13885169 127 18410855494736287758
14150022 121 13695857096627244127
14251764 46 18410856563934756866
14344974 52 18131345354611326571
14428016 248 17168151156919522196
14428016 86 18341898480918485667
14429380 56 15626220256609534928
14918687 75 13623822665363221697
15461852 350 17703504493417175287
15510794 2 18412550915685875343
155225 1 18409729535586067809
15604295 49 18339356482834117256
15690457 1 10303813181013433752
15890870 6 18410571765793023885
16087824 20 18410573942951682933
18335252 98 11314303945580266224
20621476 8 18410575089496259334
21095123 145 13190341270462757626
21360443 89 8286193934224223965
21362267 2 17345744335790937216
21362267 313 18335695032900438328
21792934 111 17917423243146578952
246663 6 11097854090245648531
28498 318 18273217496027694902
306946 40 17417798579231309520
3178227 256 13695869234035249788
335352 9 18413385454133262383
54039377 194 9799684901419844961
59567204 34 18409446973618848845
9663363 56 17346878954411681048
9980921 7 17895467044117933413
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
470.43
37.29
2.38
0.71
17.81
0.57
0.01
-20.21
2.57
-3.86
0.25
-0.17
-0.09
1.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
933.957
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
276.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
4
7
3
38
1
14
21
6
28
30
20
10
13
41
15
42
24
33
9
16
40
35
17
19
5
31
44
25
45
34
12
39
32
11
8
27
29
18
23
22
26
37
36
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
36
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.12
2 -0.65
20 -0.12
21 0.14
22 0.14
23 0.71
24 0.71
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
47 0.5
48 0.5
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 21 hydrophobe
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
3 1 3 23 anion
3 2 4 24 anion
24
0
0
0
7
7
0
0
1
1