738544
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
17
16
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
6
6
7
8
8
9
9
11
11
12
12
13
13
14
14
15
16
16
17
18
19
15
10
7
8
10
5
10
22
7
18
19
9
11
12
13
14
15
20
16
21
18
23
19
24
17
17
25
26
27
28
1
2
1
1
1
1
1
1
2
2
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
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
-0.1778
-3.2884
-0.8673
-0.7329
0.5432
3.87
0.4289
-1.328
1.6128
-1.6416
-0.6095
-2.5009
2.1534
2.204
-1.0639
-2.9554
-2.2368
3.2709
3.3193
0.2191
-3.0481
-0.9271
1.7186
1.826
-3.8578
-2.6004
3.7282
3.818
-3.8552
2.5049
1.1188
3.3083
2.8481
-0.9077
1.5675
-0.2187
0.7162
2.2654
-1.2582
-0.4931
0.5087
0.1092
-2.5721
-1.8069
-2.8465
-0.3035
-0.6851
-1.0909
0.2639
4.2881
0.9646
0.2644
-2.0236
-3.866
-0.4957
-1.1751
-1.1142
-0.2218
-0.0227
-0.3601
-0.3515
0.352
-0.1384
0.0923
0.0303
-0.1657
-0.4984
0.7955
1.2966
-1.0746
-0.3856
0.9083
0.3177
1.4028
-0.8624
-1.1619
1.3447
-0.5236
2.1797
-2.0802
1.4726
0.4176
2.3678
-1.6921
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000B44F000000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
85.9735
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.522
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 17977671909390280573
11112241 14 16694651804404481482
11321824 6 18337654365476360938
116883 192 18268704081903921277
12553582 1 18194123151382422550
12716301 132 18340481162937612018
13083527 12 17616504677759415144
13140716 1 18410579487300573897
13538477 17 18041280963570877428
13583140 156 14549029774969820959
15042514 8 18335139735101768507
15375462 175 18267888140864619334
16752209 62 18335696131204192651
16945 1 18409731798163108951
19591789 44 17834400016705035539
20028762 73 18272368690331109191
20645477 70 17400638719762377047
20905425 154 17980486659020646543
21421861 104 17973165311765370809
21731516 1 18189616223065473618
22182313 1 18047771299574564185
22445834 79 17474398349162285659
2255824 54 16823620575150339629
22956985 138 17104806926122817371
23184049 29 18264485255350567416
2334 1 18337957908084806565
23419403 2 15335131209764634703
23526113 38 17557712352582513862
23557571 272 18413393159494839736
23598294 1 18407764733206305624
23728640 28 18191849146571954274
257057 1 17979899833248736622
2748010 2 18196670509423251719
34934 24 18049727622042732709
352729 6 18337397024031727781
43471831 8 17760362193562117697
465052 167 17678482821594785897
6992083 37 18197793295510563843
7097593 13 17690853680058083219
7364860 26 17620202365217198585
81228 2 18338783598388465145
90316 7 18409449210594748547
90525 40 18262806163740227114
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
376.81
5.26
4.34
1.11
2.92
1.12
-0.16
0.15
-1.14
-3.51
1.25
0.57
0.34
0.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
809.65
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
210.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
3
8
6
7
5
4
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
28
1 -0.18
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 0.16
19 0.16
2 -0.38
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.24
4 -0.37
5 -0.51
6 -0.62
7 0.42
8 0.12
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 2 acceptor
1 4 donor
1 6 acceptor
3 3 5 7 cation
5 3 4 5 7 10 rings
6 6 9 13 14 18 19 rings
6 8 11 12 15 16 17 rings
19
0
0
0
0
0
0
0
1
3