59015004
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
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
20
21
22
23
24
25
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
3
4
8
9
16
3
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
-4.589
-2.5368
3.7784
3.0643
1.5603
-1.2194
-2.7052
3.3528
5.2946
0.803
0.9277
-0.5868
-0.4622
-3.443
-3.2386
3.5273
3.4253
3.3384
-2.9989
3.4842
2.3082
3.9539
5.6062
5.6232
5.8202
1.2819
1.5072
-1.1589
-0.9387
-3.3224
-3.0616
-4.5173
-4.9098
0.9491
1.8958
0.4755
-0.7257
-0.6786
-0.5896
-0.5393
1.8049
0.3079
-0.053
-1.2594
-0.0086
-1.2151
-1.2569
0.893
0.5077
-1.6581
-0.797
-1.0335
1.7942
2.0411
2.6291
0.2855
-0.6242
1.133
0.3994
-1.7473
0.4821
-1.6719
-0.7256
-2.2757
-1.3258
1.8729
-0.4394
-0.2708
-0.3742
0.276
0.1584
-0.0587
-0.176
0.254
-0.2473
1.1489
-0.9407
1.0404
-1.0492
0.9727
-0.2941
-1.4423
-0.1785
1.3374
-1.1126
1.3413
0.0307
-0.1462
0.8026
-0.7191
-0.7394
2.0131
-1.7198
1.8232
-1.9125
1.9234
1.1026
0.7707
-0.5167
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
03847F5C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
31.8978
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 14635166649718928460
11132069 177 15574711400116415114
11796584 16 10735876166843252965
12251169 10 13407081400766052866
12670546 177 17346309444577032261
13214271 11 18334012813298755463
13705890 14 11167938065623495126
13760787 19 18407755932650030810
13760787 5 17346888823012527238
14252887 29 13262393333215564232
14289901 80 17968099771512196202
14911166 2 16988840583751856910
14943859 89 18335419062610674794
14993402 34 16200428070041609999
15209294 21 16805599235567571069
15219456 202 18341057328305306623
16945 1 16845569803236639259
17834072 8 18131357389051642206
18186145 218 17203607120695636706
19026448 4 18261117361098612970
19026448 5 18040709264610857842
200 152 11455892460156515998
201361 129 18041554720274975834
20233049 118 18059850662886775048
20645476 183 18272645779513539150
20645477 56 18260270720429092611
20645477 70 17917151572377879742
20871999 31 17703497908810252375
21119208 17 18131353020800928348
21339142 149 17385730231089390867
21501925 9 11097854086145834010
21652331 79 18407476665202055789
22854114 59 16443062789984828138
23114952 82 17700703860669234229
231179 274 18412826872050863334
23402539 116 18187362168599868071
23493267 7 18411135831346108003
23557571 272 18335149721264812771
23559900 14 18337669707537639090
3545911 37 18259705583968117557
4175511 318 18060700614986032374
474 4 17531251681525727940
4990 188 15698281118236677964
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
296.95
8.78
1.56
1.02
3.61
0.49
0.12
2.92
-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
602.664
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
173.1
Conformer
RMSD
7
2012.02.08
0.6
Diverse Conformer
ID List
6
2012.02.08
1
14
30
36
9
5
24
31
19
22
10
21
28
12
27
23
6
35
16
2
25
17
8
18
3
29
13
34
26
4
20
15
32
11
7
33
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
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
2012.02.08
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
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
2
0
2
0
0
0
9
1
1