56835567
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5
15
-1
3
1
10
5
11
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40
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10
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-0.5017
-1.8752
3.1768
-3.0511
-0.3405
-1.1673
-4.2586
-6.6974
7.7171
0.4675
-0.4118
-1.4903
-1.5426
0.8557
-0.3093
-0.2545
-2.4994
2.1171
-2.2616
1.0623
-0.396
-1.4226
0.9069
-3.2266
-5.3111
-4.2956
-5.6904
-6.6885
2.1698
0.7665
-8.0262
3.2924
1.889
3.1519
4.5868
5.6753
7.0022
9.0415
7.8397
1.341
-2.4515
-1.3186
0.0424
1.0942
-3.3822
2.0464
2.3836
-1.5831
-1.1537
-2.3992
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0.3665
-1.3735
1.254
1.8714
1.1598
-3.5804
-4.0173
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2.2853
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3.9806
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1.7797
4.0174
6.8762
7.5652
8.3206
8.4421
9.5561
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8.9537
6.8722
4.2845
4.4336
2.0645
-2.6465
2.9967
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1.8025
0.6389
2.5617
1.0784
1.868
5.5135
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2.6848
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5.3113
6.9078
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6.2839
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7.6908
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5.3539
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0.0028
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1.0501
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-0.6688
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
03633DEF0000000F
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
130.5122
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.902
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10369192 42 11024112053116603291
10674148 151 13479126896309253358
11136131 41 17258775348437515154
11488393 25 18122071059724751273
11720765 8 18338232803641163637
12202916 173 18412543223626808215
12741549 16 18272646857929580019
12758862 11 17168141269087681046
13140716 1 18192740919100081857
13540713 4 17700420183292945662
13782708 43 17701835301891997926
14068700 675 18259982665383286142
16114785 44 17981327781295163625
16664035 7 18411130343269414400
18365409 1 18049448046043629861
18470217 77 18268430140447709722
21365058 27 9295290555847167363
21927370 108 18411710872022948667
23559900 14 18192147312340391659
23929065 36 18266456508401462514
3882209 13 18410854364922310796
4408954 87 17482297924076538929
5969126 39 18341324518099549518
613672 6 18339377321915340395
6698420 124 17338725851546873376
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
763.94
17.04
8.73
1.9
18.22
20.43
-0.2
-32.41
4.09
-4.35
0.78
0.21
-0.63
-0.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1600.337
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
436.1
Conformer
RMSD
7
2012.02.08
1
Diverse Conformer
ID List
6
2012.02.08
15
99
126
109
62
129
52
12
32
35
38
120
55
95
101
19
48
134
61
49
117
64
108
115
5
23
86
124
90
45
41
93
40
22
111
74
79
34
80
73
27
136
6
33
83
85
107
42
102
77
100
8
24
127
133
3
118
47
114
44
76
103
94
21
131
59
113
18
46
128
125
29
66
105
135
132
16
98
137
72
91
10
71
89
11
51
78
81
17
68
28
7
53
121
20
110
60
37
39
4
14
1
67
43
56
63
65
84
106
122
70
97
82
116
31
57
123
130
2
104
112
9
13
54
75
36
58
50
26
119
92
87
30
69
88
96
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 0.37
10 0.41
11 -0.14
12 0.41
13 -0.14
15 0.19
16 0.31
17 -0.15
18 0.28
19 0.4
2 -0.5
24 0.54
25 0.3
26 0.3
27 0.27
28 0.27
29 -0.15
3 -0.68
30 -0.15
31 0.27
32 0.07
33 -0.15
34 -0.15
35 -0.07
36 -0.2
37 0.47
38 0.27
39 0.27
4 -0.57
45 0.15
5 -0.6
6 -0.62
65 0.15
66 0.15
67 0.4
7 -0.66
71 0.15
72 0.15
8 -0.81
9 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 8 cation
1 9 cation
4 15 20 21 22 hydrophobe
5 5 10 11 12 13 rings
6 23 29 30 32 33 34 rings
6 6 11 13 16 17 19 rings
6 7 8 25 26 27 28 rings
39
2
1
1
0
0
0
0
1
1