59253450
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
8
8
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
16
2
17
2
18
2
20
2
21
2
22
2
23
2
24
2
25
2
26
2
28
2
29
2
30
2
31
2
32
2
1
1
2
3
3
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
13
14
14
14
15
33
15
4
8
9
16
5
17
18
10
11
7
12
13
14
15
19
23
24
25
20
21
22
12
26
13
27
28
29
30
31
32
1
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
7
6
14
15
19
3
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
-4.5919
-2.5416
3.78
3.0645
1.5606
-1.219
-2.7051
5.2959
3.3555
0.8032
0.9281
-0.5866
-0.4617
-3.4408
-3.2412
3.5294
3.4247
3.338
-2.9983
3.4866
2.3112
3.9575
5.6071
5.6237
5.8227
1.282
1.5077
-1.1589
-0.938
-3.3206
-3.0575
-4.5152
-4.9145
0.9448
1.8956
0.474
-0.7254
-0.677
-0.5872
-0.5397
0.305
1.8049
-0.0497
-1.2591
-0.0048
-1.2142
-1.2586
0.8914
0.5048
-1.659
-0.7952
-1.0346
1.7958
2.0416
2.6279
0.2839
-0.6281
1.1289
0.4036
-1.7486
0.4868
-1.6726
-0.7271
-2.2767
-1.3295
1.8679
-0.439
-0.271
-0.3746
0.2773
0.1591
-0.0592
-0.1759
-0.2468
0.2513
1.1483
-0.9394
1.0393
-1.0485
0.9733
-0.294
-1.4428
-0.1755
1.3389
-1.1123
1.3386
0.0274
-0.15
0.8032
-0.717
-0.74
2.0122
-1.7175
1.8214
-1.9111
1.9238
1.103
0.772
-0.5163
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
038822CA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
31.8892
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.506
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
106641 1 14635166649718928452
11132069 177 15574711400100597346
11796584 16 10735876166843252965
12251169 10 13262404362127071208
12670546 177 17346027969605589853
13214271 11 18334012813298755471
13705890 14 11167939165135122902
13760787 19 18407755932650030810
13760787 5 17346888823017795478
14252887 29 13262674808197549648
14289901 80 17968099771512196202
14911166 2 16988840583751850414
14943859 89 18335419062605400042
14993402 34 15985098609088260359
15209294 21 16805599235567571069
15219456 202 18341057328305306623
16945 1 16845288328254653859
17834072 8 18131357393346609502
18186145 218 17203607120690361954
19026448 4 18261117361098612970
19026448 5 18040709264616139082
200 152 11600007648232391350
201361 129 18041554720269701082
20233049 118 18059850662886775048
20645476 183 18272645779513539150
20645477 56 18260270720429092611
20645477 70 17917151572377879742
20871999 31 17703497908810252375
21119208 17 18131634495788188508
21339142 149 17385730231089390867
21501925 9 11097854086145834010
21652331 79 18335419071174683861
22854114 59 16443062790005933642
23114952 82 17700703860669234229
231179 274 18412826872050869822
23402539 116 18187362168615698823
23493267 7 18411135831346108003
23557571 272 18335149721264812771
23559900 14 18337952282025977506
3545911 37 18259705583973392309
4175511 318 18060700614986032374
474 4 17531251681525727940
4990 188 15698281118236677964
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
296.95
8.79
1.56
1.02
3.61
0.49
0.12
2.91
-0.65
-0.4
-0.2
-0.23
-0.19
0.53
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
602.656
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
173.1
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
10
22
25
19
3
7
17
9
16
18
4
12
20
2
24
14
5
21
15
13
11
23
8
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 8 9 hydrophobe
6 5 6 10 11 12 13 rings
15
1
0
1
0
0
0
15
1
1