5353666
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56
8
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6
6
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6
6
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6
1
1
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1
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56
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55
1
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2
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2
1
2
1
1
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1
1
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1
1
1
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1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
6
7
25
3
1
6
1
5
8
26
3
1
11
2
10
15
32
3
1
8
6
29
10
31
11
2
1
9
7
30
12
33
13
2
1
18
15
44
19
46
20
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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49
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52
53
54
55
56
0.3043
-4.1406
5.9736
4.0367
0.5444
-0.8276
0.9319
-1.4419
0.7621
-2.1176
-2.7284
-0.0825
-0.2385
-1.6404
-2.1779
-2.0121
-3.4273
-0.6843
0.1666
1.6561
-3.8179
2.4075
3.9302
4.6235
1.1199
-1.5444
0.3858
1.9917
-1.3234
1.3749
-2.246
-2.5526
-0.6952
-0.0333
0.504
-1.6911
-2.3778
-2.4786
-2.6392
-1.2932
-1.9574
-4.1461
-3.4914
-0.2946
-4.4779
-0.2231
1.935
1.9816
-3.8382
-3.115
-4.8164
2.1079
2.0908
4.2641
4.2407
6.4134
-0.1445
-2.4327
-0.2566
0.8951
0.3258
-0.0787
1.753
-1.2802
2.3756
-1.372
-2.6254
3.3826
4.004
3.8111
-2.9116
2.3376
2.1926
-3.0851
-2.3241
-2.5081
0.7313
-1.2668
-1.3911
-0.1318
-0.3214
0.7088
2.3426
1.84
-2.1899
1.9669
-0.4638
-3.4865
3.7926
5.0776
3.6007
4.3287
4.2919
-2.1172
-3.8285
1.8614
1.8055
2.6876
2.6877
-3.8891
-2.2795
-1.5272
-3.3683
-2.7408
0.227
0.202
0.6513
-0.3997
-1.047
-1.61
-2.21
0.5688
-3.6732
-0.3903
0.6366
0.3404
-2.3407
-2.7961
-2.2539
-2.205
-0.8896
-1.0487
-0.4851
-0.623
0.7348
1.3217
0.9177
1.5145
2.0746
0.8965
1.6006
1.5839
2.229
1.087
1.1121
0.6563
-1.6979
-3.0053
-3.002
-2.5248
-2.7902
-0.0902
-0.4639
-1.141
-1.4219
0.648
1.4346
2.2875
0.6664
1.6131
1.3055
2.1923
0.5584
1.4112
3.0505
0.2766
-1.2896
2.2292
0.963
2.6051
1.2588
2.8802
2.6701
1.691
0.0633
2.1322
0.4539
0.3402
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051B0C200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
9.7684
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.73
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11112662 9 17773030852457784897
12156800 1 18127439824067500356
12539773 59 16397956253527126014
13615921 28 18124312963364022335
35225 105 17486464063015571721
3524813 1 17752462503338383106
469060 322 16950281793450680594
4742675 86 18188752991058907602
539174 4 17171272755766108475
58250162 1 16749077543820719897
6438718 38 17988912337178394122
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
470.43
7.16
5.41
3.19
9.27
2.13
-2.75
-0.8
5.24
-4.19
1.91
-1.14
0.27
-2.71
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
900.007
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
287.3
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
35
79
54
16
142
62
100
36
102
33
63
64
83
108
139
48
32
84
11
43
31
129
18
51
44
47
9
77
21
133
37
14
45
12
78
101
90
81
135
56
112
58
85
4
72
50
55
143
25
95
39
70
53
86
75
27
120
61
127
13
82
24
93
138
132
8
52
23
89
65
110
122
96
88
30
109
68
22
17
121
140
94
57
106
42
29
40
116
60
92
69
146
6
124
91
67
28
76
38
74
128
34
125
113
80
3
115
144
20
99
103
26
41
73
49
59
98
111
7
117
10
105
123
46
104
97
107
15
66
141
136
114
130
71
145
131
126
134
137
87
118
19
5
2
119
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.3
10 -0.29
11 0.42
12 -0.29
13 0.14
15 0.14
18 -0.29
19 -0.29
2 -0.68
20 0.14
23 0.06
24 0.66
25 0.1
26 0.1
29 0.15
3 -0.65
30 0.15
31 0.15
33 0.15
4 -0.57
44 0.15
45 0.4
46 0.15
5 -0.05
56 0.5
6 0.09
7 0.23
8 -0.19
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 19 20 22 23 hydrophobe
5 12 13 14 16 17 hydrophobe
24
3
0
3
3
3
0
0
1
1