60895
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
16
8
8
8
8
8
8
8
8
7
7
7
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
2
3
3
4
5
5
6
7
7
8
9
10
10
10
11
11
11
12
12
12
13
13
14
14
16
16
17
17
18
18
19
20
20
21
21
21
23
23
23
24
24
24
25
25
27
28
28
28
13
18
15
20
27
19
22
43
22
26
49
26
27
13
15
16
14
19
31
25
44
45
14
29
15
30
17
22
18
20
32
33
21
34
35
23
36
37
24
38
39
25
40
41
26
42
28
46
47
48
1
1
2
1
1
2
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
13
1
14
10
29
2
1
14
11
15
13
30
2
1
25
12
24
26
42
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
1.4102
0.0785
5.779
-2.7209
3.7402
2.3563
-6.4452
-7.5179
7.1766
1.593
-1.1155
-7.8317
1.3722
-0.0194
0.4959
2.6511
3.4265
3.1312
-2.3852
4.6648
-3.3165
2.8776
-4.7277
-5.6413
-7.0591
-7.0474
6.9829
8.0917
2.0322
-0.2371
-0.952
3.3099
3.8047
4.5278
4.8566
-3.3648
-2.8684
-5.1604
-4.6622
-5.7079
-5.1646
-7.599
3.921
-7.8651
-8.7971
8.1919
7.8965
9.0321
-6.4387
-2.259
1.8185
-0.6233
0.283
2.4107
2.7381
1.1721
1.7012
0.3362
0.1675
-1.1607
-0.8988
-1.2082
-0.7404
0.694
0.5732
-0.3139
-1.8111
-0.6003
0.0493
-1.1924
2.0223
-0.6039
-1.233
-0.6437
0.8548
-0.3914
-1.1407
-1.5232
-0.9365
-1.8911
-2.187
-2.3449
-0.2487
1.1275
-2.2757
-1.0243
-0.7543
0.4799
-2.3142
-1.1141
-1.105
3.3743
-1.9017
-0.6021
-0.8289
-2.2143
-0.9294
2.1402
0.0238
-1.7746
0.6138
-1.8659
-1.1451
0.646
2.4814
0.5555
2.1872
-1.0385
-1.0185
-0.157
-1.446
-1.9088
-1.6246
-0.2904
0.3774
0.4348
-1.0813
1.1613
-0.0367
-0.1854
-0.0691
0.9946
1.0583
1.3046
1.2238
0.5796
-2.2628
-2.9633
-0.3296
1.4478
-0.2444
2.2084
1.1471
-0.2015
0.9501
-1.0656
0.084
0.8167
1.9763
1.8942
-1.111
-0.3356
-0.0185
-0.463
0.6399
1.097
2.6389
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000EDDF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
57.939
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.426
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10076449 9 17240484698311289242
10693767 8 7853311847183132432
12035758 1 18188472671718731466
13668630 136 12757149074003045931
13673619 4 17022616477371976836
13685833 64 16877659067547295130
13690498 29 13190331379675723671
14849402 71 18267019647439602520
15238133 3 17845937428538730192
15301273 46 18412547574564997806
15419008 145 18342737373525059305
15475509 35 16443607061837831400
15840311 113 17561361808011224744
17134984 74 8502651497822565777
18335252 98 17313097533237593994
21150785 3 8502655913091040243
21267235 1 18187077335786777086
21521239 73 11314307227161990698
2838139 119 16056870351656827121
3178227 256 18186517718284943802
5104073 3 18190743226837154483
5470011 282 12396300348709846090
999808 66 15357699678273036627
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
518.18
22.31
2.14
1.89
18.1
0.94
-0.02
-0.58
-16.94
-0.94
0.11
0.43
0.41
-1.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1056.083
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
300.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
47
115
28
69
33
8
43
108
74
5
23
107
87
31
19
58
36
35
29
42
76
63
44
118
93
16
40
22
71
27
67
80
59
51
64
48
25
20
106
7
15
24
45
72
65
78
2
60
70
99
41
52
32
4
61
68
117
37
96
38
11
116
3
66
111
21
30
9
113
34
94
62
49
17
85
50
90
57
55
53
92
101
10
39
91
13
98
6
110
14
12
54
82
100
88
95
109
18
56
73
46
77
105
102
103
84
26
114
81
89
83
75
86
112
79
104
97
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.45
10 -0.39
11 -0.65
12 -0.99
13 0.44
14 0.28
15 0.58
16 0.12
17 -0.28
18 0.37
19 0.57
2 -0.57
20 0.42
21 0.06
22 0.71
25 0.33
26 0.66
27 0.66
28 0.06
3 -0.43
31 0.37
4 -0.57
43 0.5
44 0.36
45 0.36
49 0.5
5 -0.65
6 -0.57
7 -0.65
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 6 22 anion
3 7 8 26 anion
4 10 13 14 15 rings
6 1 10 13 16 17 18 rings
28
3
2
1
0
0
0
0
1
2