457869
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
34
35
36
37
38
39
40
41
42
8
8
8
8
6
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
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
18
18
16
18
17
18
16
17
6
7
19
20
8
21
22
9
23
24
10
25
26
11
27
28
12
29
30
13
31
32
14
33
34
15
35
36
16
37
38
17
39
40
41
42
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
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25
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32
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34
35
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38
39
40
41
42
1.806
2.7216
0.9522
2.6513
-2.9516
-3.3462
-2.675
-3.5847
-1.4378
-2.3149
-0.1307
-1.4238
1.0815
-0.2072
2.4049
0.9044
2.5999
2.95
-3.7758
-2.0857
-2.5957
-4.2761
-2.5627
-3.5517
-4.1011
-4.2672
-1.3896
-1.5427
-2.6221
-1.7486
-0.1469
-0.0353
-1.0964
-2.016
1.057
1.0203
0.1712
-0.4524
2.4676
3.2476
3.2809
3.7653
-2.0161
0.1771
-1.8887
0.6791
1.1611
0.2214
2.5937
-1.2175
2.7648
-1.9852
2.3991
-2.3137
2.6461
-3.1474
2.4275
-2.2854
1.0038
-1.2195
1.1928
0.7742
0.2342
0.5941
3.2323
2.9693
-1.767
-1.2055
3.8156
2.1764
-2.926
-1.4301
1.3441
2.9926
-1.3947
-2.8826
3.6788
1.9922
-3.682
-3.918
3.0835
2.6928
-1.4218
-1.5308
-0.8041
-0.7041
1.3387
1.55
0.7323
-0.4109
0.2642
0.0596
-0.6248
0.4477
0.0835
-0.756
-0.8192
-0.366
-0.0905
0.1822
0.3709
-0.4536
1.4563
1.2766
-1.2055
-0.8588
1.1494
-0.2777
-0.7374
0.9183
-0.9376
-1.5428
0.9218
1.2019
0.3767
1.0007
-1.2538
-1.4832
-1.1876
-1.6975
-1.2461
0.3732
0.7858
-0.7392
0.5724
-1.1141
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006FC8D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
13.9565
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18410851101237893207
10616163 171 18265901435112477157
12038231 1 18410578366266194941
12539773 59 17271464696532934111
12553582 1 17690560780009299189
13122387 1 17185597910422277965
14081887 123 17551785249916181401
14178342 30 18339916009334418600
1420 336 17833831951334755961
14251705 54 18264776639143741105
14251745 187 18411705365737334928
17093844 170 18338789014178909313
192875 21 17477177888413050918
19930381 70 15169388945587300630
20905425 154 18413674599547036967
238 59 17543039322496541085
3014063 31 18411136927132194573
3052486 1 18334856117616845980
3524813 1 18201434779020998507
44154327 71 18266180728345742379
59345606 82 18195247719875341895
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
346.95
5.68
4.66
1.01
1.18
0.12
-0.18
0.72
-0.33
0.51
0.59
-0.31
-0.07
-0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
666.058
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
208.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
81
84
52
3
65
82
74
79
50
75
60
36
21
78
32
7
4
29
25
69
15
77
53
63
48
12
68
56
70
44
2
49
14
62
61
43
5
39
38
45
17
51
23
41
16
18
22
31
40
13
34
46
28
73
58
26
57
59
27
66
11
47
9
30
83
37
33
10
76
42
19
24
72
6
54
8
55
80
71
20
67
35
64
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
9
1 -0.43
14 0.06
15 0.06
16 0.66
17 0.66
18 0.56
2 -0.43
3 -0.57
4 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 3 acceptor
1 4 acceptor
18
0
0
0
0
0
0
0
1
1