15051725
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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26
27
28
29
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32
33
34
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41
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51
52
53
54
55
56
57
58
59
60
8
8
8
8
8
8
8
8
8
8
7
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7
6
6
6
6
6
6
6
6
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
1
2
2
3
3
4
5
5
6
7
7
8
9
10
11
11
11
12
12
13
13
13
14
14
14
15
15
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33
33
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35
35
12
16
16
26
22
31
21
23
32
26
30
34
31
32
34
14
15
21
17
20
31
53
54
15
16
36
17
37
18
38
39
19
22
40
20
23
24
25
41
42
28
27
43
44
45
46
29
28
30
47
48
49
50
51
52
33
55
56
57
35
58
59
60
1
1
1
1
1
1
2
1
1
2
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
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
14
11
15
16
36
3
1
15
11
14
17
37
3
1
16
1
2
14
18
3
1
18
16
19
22
40
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
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
-2.0373
-3.6292
-2.1278
-0.7637
0.699
-4.1508
4.7454
-3.201
2.2737
6.6188
-0.5231
-0.6923
-2.6492
-1.8743
-1.0199
-2.2362
-0.5022
-1.4378
-0.0175
0.312
-0.2238
-2.1223
0.9716
1.6259
0.8666
-4.4701
2.6003
2.2741
-5.8833
3.9965
-2.7031
1.4434
1.0726
6.0521
6.7127
-2.593
-1.1747
-1.0798
0.5424
-1.4006
-1.5825
-3.147
1.8863
1.5938
1.3866
0.4247
3.0395
-6.5585
-5.999
-6.144
4.467
3.9932
-3.0306
-2.2258
1.2986
1.656
0.0112
7.7566
6.6888
6.2072
-0.1429
-0.4066
2.386
-4.5447
1.6091
-2.0146
-0.0901
4.2535
0.0593
0.8064
-2.4214
-0.4074
4.0797
-2.0194
-2.6667
-0.5497
-1.8309
0.4382
0.6405
0.2044
-3.4427
1.8135
1.2119
0.345
-3.0466
-1.2057
0.9226
1.3548
-0.9499
1.0726
3.6278
0.9343
1.4405
-0.0908
-1.37
-2.5979
-3.7051
-2.0724
-2.0798
0.0097
2.4749
1.7172
0.0053
-2.3931
-3.9414
-2.5216
1.8122
-1.5863
-1.1921
0.0949
1.9576
1.2143
4.9827
3.5242
2.5072
0.9076
1.2579
-1.3623
-1.462
-2.2176
-1.564
0.1192
-0.4748
1.215
2.2887
-1.4554
-0.9192
0.3382
3.0624
-1.9311
0.277
-1.8793
-1.8871
-0.0079
-1.0417
-0.1913
-2.18
0.7196
0.2023
-1.0989
1.1628
0.8146
1.0134
-1.5618
2.1209
-0.5946
-0.7476
0.5366
-0.1663
-1.2509
-0.5918
3.2691
4.6315
-1.3219
-0.9058
0.5582
-1.2988
-3.08
-2.3984
1.7302
1.5021
1.1914
-2.5618
1.6304
2.4735
2.9719
1.1598
-0.7453
0.8931
-0.3536
-0.804
-2.3391
-2.1482
-2.6229
4.7027
5.3877
4.8159
-1.2322
0.1829
-1.3753
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00E5ABCD00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
116.0207
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
46.713
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10369192 42 13118274915309029702
107951 10 18336839584695238926
11578080 2 17751634352434579311
12166972 35 15123233285830986070
12788726 201 18335700567604657644
14022347 108 18120077631900047409
15439362 3 17541377934467776732
20600515 1 17903053862025076085
20642791 178 17973151842805874890
20691752 17 18196915868404851575
23419403 2 17418083347831159529
23559900 14 18127969917426122700
3383291 50 18202006538512364382
350125 39 18341618075125024213
70251023 43 17115228624979411119
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
646.65
9.76
4.4
3.1
12.93
0.27
4.07
-0.73
-6.92
-4.66
0.62
2.36
1.04
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1389.482
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
351.2
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
2
64
51
106
74
103
86
80
43
22
101
95
60
1
40
67
78
90
36
25
27
65
71
97
77
10
42
33
100
48
56
88
35
79
104
29
62
108
61
53
72
45
76
102
96
92
14
13
44
107
41
66
89
75
63
38
55
11
98
84
31
59
58
87
50
91
17
24
70
94
54
12
30
47
34
5
32
99
109
68
39
82
105
73
8
26
4
23
20
57
18
15
93
52
16
9
85
49
69
21
28
81
19
46
6
37
3
7
83
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.26
10 -0.57
11 -0.36
12 -0.49
13 -0.8
14 -0.05
15 -0.05
16 0.65
17 0.46
18 0.14
19 -0.14
2 -0.43
20 0.1
21 0.57
22 0.28
23 0.08
24 -0.15
25 0.06
26 0.66
27 -0.14
28 -0.15
29 0.06
3 -0.43
30 0.42
31 0.78
32 0.66
33 0.06
34 0.66
35 0.06
36 0.1
37 0.1
4 -0.57
43 0.15
47 0.15
5 -0.23
53 0.37
54 0.37
6 -0.57
7 -0.43
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 10 acceptor
1 13 donor
1 4 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
6 1 12 16 18 19 20 rings
6 19 20 23 24 27 28 rings
7 1 11 12 14 15 16 17 rings
35
4
0
4
0
0
0
0
1
2