2819115
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
8
7
7
7
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
2
2
2
3
3
4
5
5
5
6
7
7
8
8
9
9
10
11
12
12
13
13
14
15
15
16
16
17
17
18
6
10
11
23
10
18
19
6
7
8
9
12
20
13
21
11
19
15
22
14
24
14
25
26
16
27
17
28
18
29
30
2
1
1
1
1
2
3
1
2
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
2
1
1
1
1
9
6
19
11
22
2
2
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
-1.1552
1.9668
3.606
-1.1323
-2.8926
-1.4828
-3.5528
-3.5852
-0.4416
3.3098
0.8497
-4.9052
-4.9378
-5.5979
4.2848
5.6213
5.9514
4.9159
-0.8222
-3.0235
-3.0814
1.1
1.8085
-5.4193
-5.477
-6.651
4.025
6.4043
6.9864
5.12
2.0794
-0.6156
1.1132
-2.6988
0.5288
0.8854
0.3666
0.3506
-0.2067
-0.2131
0.1617
0.0264
0.0102
-0.1518
-1.207
-0.8236
0.5272
1.4477
-1.5806
0.5036
0.4749
1.2185
-1.6179
-0.0998
-0.1285
-0.4167
-2.2611
-1.5758
0.8491
2.5133
-0.0209
-0.0087
-0.0038
-0.005
-0.0063
-0.0289
1.2118
-1.2038
-0.0353
-0.0004
-0.0206
1.2322
-1.1834
0.0346
0.0122
0.0217
0.0184
0.0057
-0.0197
2.1513
-2.159
-0.0197
-0.0106
2.1806
-2.1158
0.0506
0.0149
0.0316
0.0257
0.0026
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002B042B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
59.2138
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
10 15 17968371351754980528
10912923 1 17775283850482585802
12236239 1 17846499222898145945
12916748 109 18409733937357457240
12969540 114 18188474844333905679
13533116 47 17988362577486627218
13583140 156 17240199945541230921
13862211 1 18411133623748657111
1420 363 18186806871992993800
14251764 18 18341611504589705322
14848160 23 17676488345496718240
17844677 252 18334580109675067588
19489759 90 16153426138746248453
200 152 18411696565296766677
20645477 56 18333728048503514686
20645477 70 18342177714154792254
21033648 144 18199174252155943380
21033648 29 18188754111339275580
21033650 10 16772142218222257680
21236236 1 18339080385309194977
21267235 1 18410863123241367926
22224240 67 18410019836551702315
23198884 109 16988849384250622818
23402539 116 18273210876712939037
23536379 177 16128659630550670910
23559900 14 18342452699303718480
300161 21 18409724102182977802
34797466 226 16298683714712848542
3545911 37 18409449198464084028
474229 33 18411419509941753847
5104073 3 18338230587638181474
542803 24 17489588961335330416
69090 78 18411980256513551318
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
370.2
14.64
1.62
0.92
8.86
0.53
-0.01
-1.31
-0.17
0.66
0.01
-1.38
-0.06
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
791.994
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
200.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
121
50
37
73
31
99
51
116
120
40
67
84
126
41
49
127
81
71
23
48
20
72
5
107
83
75
56
26
117
118
64
22
70
74
17
109
54
57
24
65
115
21
92
111
10
34
62
76
63
55
66
125
87
43
38
119
52
42
25
105
27
101
4
45
106
98
11
47
104
88
86
14
102
93
82
44
46
108
95
60
90
94
39
110
53
85
122
13
103
61
112
36
2
113
9
100
123
29
58
3
8
28
91
97
124
7
59
18
12
114
68
16
6
33
89
35
69
96
30
19
32
15
78
80
77
79
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.57
10 0.41
11 -0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.49
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
4 -0.56
5 0.09
6 0.47
7 -0.15
8 -0.15
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
6 3 10 15 16 17 18 rings
6 5 7 8 12 13 14 rings
19
0
0
0
1
1
0
0
1
4