59247844
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
9
8
8
7
7
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
7
7
7
7
8
8
8
9
10
11
11
12
12
12
11
13
23
13
6
10
12
6
9
8
9
14
15
11
16
17
10
18
21
22
13
19
20
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
2
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
4.7502
-4.5234
-2.7622
-1.2614
0.2913
-1.0262
2.3682
2.8853
0.8704
-0.1044
4.3967
-2.6093
-3.2751
2.6467
2.8315
2.4277
2.5911
-0.075
-3.1747
-2.5706
4.7555
4.8984
-4.9508
-1.0193
-1.0508
-1.0944
0.5712
1.5346
1.4533
0.5457
-0.5624
0.6902
0.0645
-0.6927
0.2575
-0.6975
0.3353
1.5027
-1.5164
-0.3607
-0.6629
1.1936
-0.1949
-1.4853
0.2429
-1.6615
0.7255
0.2756
-1.1593
0.4334
-0.7018
-0.5516
0.2931
-0.6269
0.2043
0.94
-0.5459
0.8343
-0.1207
1.3328
0.0243
-0.3378
-1.6637
1.7389
0.8746
1.8302
-1.2086
-0.8097
-0.3621
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03880CE400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
6.0173
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.355
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
100836 57 9367344851429313594
10465860 250 16988846072762136307
11543360 7 14490480819360695002
11769659 78 18131348639338226477
12032990 46 18187932819376552945
12251169 10 14979955882380583248
124424 183 16630527315324333673
13675066 3 15698002899225063704
13690532 89 18334579061491699907
14123260 362 8142082100043124638
14911166 2 17240485831412385761
17834072 8 18335132078040249637
18186145 218 15936415558594355260
200 152 17821727217656119446
20112054 13 12103852258579962979
20300324 65 13334741249483173623
20645476 183 14851890291373704496
20653085 51 12613050399944294868
20671657 53 18040719181574306340
20828058 44 17846781771875078498
21119208 17 15068343419114795538
21293036 1 16877946061319441800
22485316 2 18342457002549478690
23402539 116 17895192156649934348
4028521 119 11314300668114355655
76465 3 18334570205833696466
83771 10 18413109459107650820
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
233.58
8.35
1.29
0.96
3.23
0.12
-0.01
-4.85
0.35
-0.23
-0.26
-0.03
-0.01
-0.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
466.535
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
138.5
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
128
95
27
25
65
122
5
117
23
32
21
96
77
114
14
126
37
7
42
64
83
105
85
123
48
70
4
11
104
90
59
71
89
74
93
100
38
34
40
91
106
51
29
118
6
52
56
94
68
41
99
60
18
49
72
22
33
75
31
46
73
66
120
50
36
20
112
58
2
88
30
87
111
45
102
10
101
17
16
57
24
53
80
35
116
26
61
39
84
119
19
47
9
108
62
13
92
8
43
76
12
98
28
124
82
78
44
97
15
86
63
54
3
107
109
69
129
113
121
125
81
55
103
127
110
67
115
79
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.34
10 -0.3
11 0.34
12 0.32
13 0.66
18 0.15
2 -0.65
23 0.5
3 -0.57
4 0.31
5 -0.23
6 -0.42
7 0.18
9 0.05
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
5 4 5 6 9 10 rings
13
0
0
0
0
0
0
0
1
1