4458286
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
8
8
8
8
8
8
7
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
2
3
4
5
5
6
7
7
8
8
8
8
9
9
9
10
10
10
11
11
11
11
12
12
12
13
13
13
18
18
18
7
16
14
15
16
17
18
17
14
15
9
10
19
20
13
21
22
16
23
24
12
14
25
26
15
27
28
17
29
30
31
32
33
1
1
2
2
2
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
1
1
2
5
10
1
2
3
4
5
6
7
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13
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-1.8793
-1.5633
-4.4122
-0.8465
5.5521
3.8099
-2.7599
1.3923
2.1118
-0.0253
-3.6311
-4.5767
3.5537
-2.5067
-3.936
-0.9346
4.2878
6.364
1.3595
1.9641
1.5707
2.1102
-0.4811
0.0277
-4.13
-3.2378
-4.6744
-5.5661
4.109
3.5554
7.3411
6.5028
5.9099
-0.7854
2.0691
-1.3333
-0.8303
0.2957
1.409
0.1606
-2.2067
-0.8679
-2.2011
2.1742
1.0446
-0.8961
1.4942
-0.2131
-1.1924
0.409
1.47
-2.4376
-3.0074
-0.0612
-0.6173
-3.1896
-1.9823
2.886
2.7032
0.9869
1.1706
-1.6845
-1.1129
1.2467
1.7444
2.2941
-0.8889
-0.8978
0.3489
1.1762
0.5048
-0.5178
-0.3196
-0.0834
-0.2928
-0.6567
0.3562
0.7703
0.2154
-0.3771
0.2487
0.0106
0.0001
0.4028
0.9883
-0.5675
0.2155
-1.3613
-0.5347
-1.7299
-0.3079
1.2291
1.8583
0.3211
-0.3054
1.2898
0.8393
-0.6473
0.9613
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0044072E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
23.5105
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.448
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10803635 8 12103574047820517346
11046707 91 8430316848682442830
11132069 177 18114753624968339359
12596602 18 17167856487502799096
12892183 10 17458904834346428218
14123255 352 18409442557927816292
14123256 34 8070025605880906040
14251764 18 18114176442089540938
15188451 53 15430329074117980771
15196674 1 18411136896777233940
15537594 2 10880001280377332276
17834072 32 18341050809140920232
193927 3 11386364799561577882
20645477 56 18201438120943527694
21652331 79 18408322159605021924
23227448 37 18343300409161126111
23402539 116 18260542363967680791
23559900 14 17979917111997893503
2916195 48 18201996664281206360
351380 180 18259984877291280978
4921388 177 14836107897289782373
5104073 3 18262524680295226739
76465 3 11675464958030104017
7808743 9 18341045315724618586
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
330.23
12.52
2.44
0.85
14.02
0.02
-0.02
-7.34
-2.51
-0.36
0.25
-0.24
-0.04
0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
661.446
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
195
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
75
99
144
154
2
130
94
80
128
17
140
29
150
32
126
147
65
118
11
76
121
61
111
105
143
97
134
26
20
129
12
4
153
146
119
116
27
103
70
66
122
135
145
114
69
81
7
25
84
51
98
30
57
117
133
106
37
127
19
124
13
71
60
62
54
156
64
34
52
9
56
43
67
47
89
38
59
42
109
72
21
131
33
41
107
48
83
87
6
123
104
95
16
73
102
96
115
90
113
35
5
132
101
100
149
58
3
92
93
44
152
22
142
68
18
120
49
50
53
85
55
157
39
46
137
148
24
136
14
77
141
110
74
28
78
63
40
10
79
151
139
88
108
31
155
125
86
112
138
23
82
8
45
36
15
91
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.19
10 0.06
11 0.06
12 0.06
13 0.06
14 0.57
15 0.57
16 0.66
17 0.66
18 0.28
2 -0.57
3 -0.57
4 -0.57
5 -0.43
6 -0.57
7 -0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 8 9 10 13 hydrophobe
5 7 11 12 14 15 rings
18
0
0
0
0
0
0
0
1
3