59015002
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
20
2
21
2
22
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
4.8518
3.153
-3.9437
-2.9786
-1.5224
1.1688
2.6065
-3.6897
-5.39
-0.9109
-0.7883
0.4346
0.5574
2.9157
3.5359
-3.8064
-3.2196
-3.1331
2.8949
-2.7262
-4.4569
-3.712
-5.6006
-6.093
-5.5898
-1.4733
-1.2503
0.8948
1.1119
2.7994
2.2453
3.9443
5.4294
0.0867
1.0903
-0.2428
0.8705
0.5459
-0.055
-0.3789
-1.5587
0.2046
0.8941
-0.103
0.5937
-0.4033
-1.8895
0.3452
-0.4235
1.8031
1.0931
-0.0104
-1.9974
-2.298
-1.4183
1.1295
-0.5576
0.3851
1.3976
-0.3761
0.8712
-0.9093
-2.3
-2.4397
-2.0907
0.5615
-0.1316
-1.2463
0.2008
-0.2514
-0.0233
0.3996
0.6271
-0.5388
-0.0251
1.1811
-1.0161
1.3926
-0.8048
0.5898
-0.3537
1.2747
0.2764
-1.316
1.6215
-0.2631
-0.2825
-1.6248
0.5222
0.3273
-1.0869
1.963
-1.961
2.3372
-1.5905
-0.4194
1.2592
0.9081
-0.7666
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
03847F5A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
31.8952
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
11132069 177 15913316996995817605
11287383 113 17240489130295454753
11401426 45 14562529591794266001
11543360 7 18114180864966761301
11769659 78 18335974281718194707
12032990 46 16988848288838744437
12119455 92 16660640778308550114
12236239 1 18341896277579059732
124424 183 17918269866482546867
13760787 19 18411417302302053479
14289901 80 18261392226146756241
15048467 5 18407760339539450221
15242433 33 18410573976994338563
16945 1 16845280610203405201
17804303 29 17775000237150127875
17834072 33 18186802512938746599
19026448 5 18261674779223542065
19422 9 18337671914712414147
200 152 18186521003433550912
20279233 1 15430042036858031776
20281407 28 18272929432054018739
20281475 54 18412819192686488555
20528008 55 15936413359644783772
20645477 70 17822287929520571642
20871999 31 18187916297212300303
22094290 60 18342176648580714577
22485316 2 18411414012483594923
23402539 116 17313098657278984229
23402655 69 17821723901677720581
23557571 272 18339645542321723933
23559900 14 15068346696691657938
2748010 2 16198753389268100745
300161 21 18335411370682846221
3286 77 16516235229069056850
465052 167 17846217786919175519
58051976 378 18334295366111946566
69090 78 16950282922699817619
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
296.95
9.21
1.27
1.12
3.48
0.46
0
1.07
-0.81
0.12
0.19
-0.57
-0.13
-0.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
602.668
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
173.2
Conformer
RMSD
7
2012.02.08
0.6
Diverse Conformer
ID List
6
2012.02.08
1
28
27
11
36
23
35
31
3
25
21
12
15
7
6
24
32
5
29
9
18
2
26
8
10
17
22
4
19
14
20
30
16
13
34
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
3
1
1