57812776
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
16
16
8
8
8
8
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
8
9
9
9
10
10
11
11
14
14
14
8
10
11
14
12
21
13
25
12
13
8
9
16
11
12
10
13
15
17
18
19
20
22
23
24
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
1
7
11
12
3
1
9
7
10
13
15
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
0.0117
2.3323
2.4409
-3.8438
1.1351
-2.7755
-0.4239
0.6941
-1.5427
-1.6917
1.6392
1.4183
-2.7561
3.3621
-1.3634
-0.1623
-2.1789
-2.252
1.1137
2.4727
2.9299
3.878
2.7448
4.1121
-4.6529
1.4056
-1.6263
1.9538
-0.7906
1.5192
-0.6259
-0.1579
0.4113
-0.3443
0.9304
-0.6606
1.338
-0.5973
-2.7554
-1.221
-1.0419
1.7352
0.7609
-1.348
-0.2185
2.5651
-3.441
-3.3429
-2.1972
-0.9571
1.655
-0.5343
0.011
0.4177
-1.8062
-1.5892
-0.4608
0.2946
0.465
1.283
0.8309
-0.6313
-0.3676
0.4322
1.1005
-0.8949
0.7218
2.2072
1.5044
1.3892
-0.5801
-0.2453
1.1168
0.9984
-0.1113
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
0372272800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
27.9293
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.857
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11769659 78 18271240513210722258
12326174 3 17968086556087541952
12423570 1 13491327218689910336
12932764 1 17845934155995190249
13024252 1 15289618867342201320
14128692 85 18341901744692658458
14181834 199 18410007758560164934
14817 1 16090870421126966600
15375462 189 17988645267511620075
15852999 172 18043804510154489584
16945 1 18338520862348811680
18186145 218 17676481740443574347
20361792 2 18116439141681150506
20559304 39 18131636702916127667
20645477 70 18334564777021693783
20671657 53 18187927222923727522
20711985 344 17536583015940265416
21524375 3 16811805137030362148
22112679 90 17917168103622177056
228727 97 17843705453909409872
230 275 13912587395101246153
232386 152 17775005661076845583
23419403 2 17623521503380451232
23552423 10 18341902874105572555
23557571 272 17241040033045010775
23598291 2 18124904307182986545
4175511 335 18196639903243356501
68419 9 17771097966797800240
6992083 37 17837790936240072344
7364860 26 18341614849599037120
8030462 33 18270697457535182009
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
267.35
5.02
2.26
1.45
1.12
0.04
0.27
-3.97
-0.12
-1.92
-0.07
0.15
0.48
-1.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
514.931
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
165.4
Conformer
RMSD
7
2012.02.08
0.6
Diverse Conformer
ID List
6
2012.02.08
1
9
43
68
62
53
23
21
64
58
16
54
20
27
59
39
10
67
45
2
44
34
41
11
61
57
50
48
18
22
40
35
6
42
36
47
33
66
28
32
37
55
26
52
46
31
30
60
13
12
29
63
17
49
8
7
15
19
14
65
4
51
38
25
5
24
3
56
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.46
10 0.23
11 0.23
12 0.66
13 0.66
14 0.23
16 0.36
2 -0.46
21 0.5
25 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.56
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 3 5 12 anion
3 4 6 13 anion
5 1 7 8 9 10 rings
14
2
1
1
0
0
0
0
1
1