4199016
1
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11
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16
17
18
19
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21
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31
17
17
8
7
7
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
2
3
4
4
4
5
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13
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11
7
11
24
17
19
7
8
20
21
22
23
9
10
13
25
14
26
12
16
17
15
15
27
28
18
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30
31
1
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2
1
1
1
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1
1
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1
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1
1
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2
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10
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-1.8494
0.9933
0.6956
0.2984
3.2788
-2.101
-0.839
-2.5299
-2.0461
-3.4141
0.9822
2.1522
-2.4463
-3.8144
-3.3304
3.1806
2.2254
4.2818
4.2822
-2.9154
-1.9322
-0.5804
-1.0217
0.6216
-1.3573
-3.7962
-4.502
-3.6504
3.1562
5.114
5.1178
3.0186
1.7378
-1.3952
-1.8433
1.6961
-2.1625
-2.7016
-0.827
0.335
-0.7396
-1.252
-0.4135
1.5842
0.5096
1.6715
-1.0041
0.9115
-0.2293
1.1036
-2.8869
-2.1033
-3.6746
-2.8515
-1.692
0.2673
-1.6374
0.5776
2.6381
-2.0534
-0.6556
1.7505
1.3271
-1.4209
-1.7632
0.4778
-0.2283
0.9663
0.2815
0.4598
1.061
-0.6155
-0.5775
-0.2097
0.5869
-1.0897
-0.4884
0.4882
-0.5484
0.8356
0.4573
0.8373
2.05
0.7128
-0.7882
1.4291
1.9001
-1.0941
-1.9276
-0.869
0.7668
1.3839
0.7035
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0040126800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.9861
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.371
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18060135461878308200
10759866 29 18042695086048578028
11370993 70 18337102367779234537
11615756 56 18201438116263354328
12077114 3 18333731350948581082
12633257 1 18192992617348227656
13583140 156 17095526209785029545
13994607 96 18268711778031849692
14123250 116 17772760377077079025
14251764 3 17131249329950119210
15442244 35 18335137588224976786
17349148 13 18410285917431719694
17492 89 18409446994366269891
192875 21 18411410722227494301
20510252 161 18263650717720312603
20715895 44 18189325793757515541
22749437 52 18409168800733075224
23402539 116 18340476855196586631
23419403 2 17544177742549848191
23557571 272 18200604712414774783
23559900 14 18342172229323104786
3323516 105 10663814200306694758
351380 180 18412536617749536330
437815 12 17843968040759786294
474 4 18265333915487471617
526903 126 18342176614363297305
6328613 192 18334300864640523036
9981440 41 18410566271622959507
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
378.92
7.65
2.95
1.31
3.91
0.18
-0.19
2.22
0.53
-1.44
0.65
-0.33
0.28
-0.28
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
787.305
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
216.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
47
74
28
40
25
107
130
96
70
108
27
62
41
103
30
71
65
34
45
95
109
102
31
84
26
131
58
29
54
72
59
18
100
98
4
48
42
113
122
43
32
97
49
101
14
37
69
90
66
51
93
124
21
114
44
20
11
36
80
78
63
73
89
22
138
105
99
85
76
110
94
126
38
39
19
106
5
35
86
46
82
141
24
111
23
57
77
143
136
50
134
83
52
117
3
33
127
56
104
2
142
53
128
92
123
121
61
112
137
119
139
64
10
68
8
55
115
135
91
125
132
6
118
87
75
133
7
9
13
88
116
12
15
67
17
16
81
120
60
140
79
129
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.18
10 -0.15
11 0.54
12 0.09
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.49
18 -0.15
19 0.16
2 -0.18
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.73
5 -0.62
6 0.14
7 0.3
8 -0.14
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 3 acceptor
1 4 donor
1 5 acceptor
6 5 12 16 17 18 19 rings
6 8 9 10 13 14 15 rings
19
0
0
0
0
0
0
0
1
2