6301434
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42
16
16
8
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8
7
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6
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6
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6
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6
6
6
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6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
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20
21
21
22
22
24
24
25
18
25
17
14
20
13
23
7
13
32
17
33
17
23
35
10
11
12
13
26
27
15
28
16
29
15
16
30
31
19
21
22
34
37
38
39
24
36
23
40
25
41
42
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
2
1
1
19
18
34
22
40
23
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
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15
16
17
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27
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39
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41
42
-4.2166
4.081
-2.5307
3.4747
0.9494
3.5728
4.1204
1.9526
1.2786
2.6595
0.1682
1.1087
3.2842
-1.2817
-1.1118
-0.1714
3.3356
-2.8631
-1.5761
-3.6214
-3.2033
-0.4305
0.8772
-4.5935
-5.2628
3.3174
2.6203
0.2894
1.9659
-1.9299
-0.2976
3.4033
5.1335
-1.5505
1.7118
-2.5041
-4.5384
-3.7042
-3.5654
-0.4181
-5.0779
-6.3162
-2.6553
-3.4689
3.521
1.2295
-3.8446
0.0627
-1.0585
-1.8949
2.6192
2.2917
1.9767
3.5649
1.1561
3.2254
2.2798
3.868
-2.1053
-2.1793
-2.7337
2.8271
-1.2682
-2.0871
-2.7277
-0.9569
-1.6418
3.1646
2.0638
1.2368
4.0713
1.7447
4.6051
0.0221
-1.0926
-3.7062
-0.9987
-0.8393
3.1887
3.0562
1.7504
-1.1045
-0.2659
-1.5953
-0.8437
-0.6718
-0.9073
-1.019
-0.767
0.987
0.4107
0.0822
0.4728
0.9733
1.0203
-0.5385
0.1934
-0.4544
0.5568
-1.0022
-0.0402
0.0912
-0.203
-0.3034
1.0668
0.0599
-0.2672
1.0467
0.0565
0.8794
2.0453
1.8073
-0.9743
1.0263
-1.7905
1.9864
0.3716
-0.6889
0.4981
1.7741
-0.78
0.7644
-0.4945
0.5186
1.7243
-0.1814
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006026FA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.1195
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
47.253
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10483366 6 18048617086262952980
10688039 33 18260829297552146106
10708813 3 18125731333464190731
108634 29 17765717923523233534
11059048 146 16895685856958090677
11513181 2 17774454874418384671
12422481 6 18266765531636235185
13075007 39 17679880476935472619
13122387 1 16826149936850943465
13402501 40 18123187892380781409
13561361 72 18265046934046176515
15003188 8 17836911670471996704
151778 21 17614005518057424085
15210252 30 17971481947021371228
16760501 71 18194976351627462675
17093844 170 18195805399783104608
19930381 70 18049717714001820623
20764821 26 18337108960770026093
20775438 99 17836606822747329311
21860390 5 18199475539748212574
22113638 7 17835796774197363463
3014063 31 18410853299975883327
338550 245 18335426755229781493
463206 1 18051968121929714324
6433294 58 18339361851400052229
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
489.64
8.95
6.85
1.04
4.99
2.3
-0.04
-6.27
-0.55
-1.25
2.16
0.12
0.29
0.81
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
999.921
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
284.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
128
109
103
37
89
84
74
112
83
18
47
76
82
80
61
121
42
77
39
96
60
126
33
75
55
58
91
25
36
79
122
4
101
92
115
129
10
67
54
132
111
70
20
29
119
38
114
72
23
123
27
3
64
81
85
69
8
14
133
22
46
98
131
118
26
51
105
13
127
102
97
94
120
68
7
63
40
110
44
56
116
78
24
113
65
90
71
104
30
53
52
11
108
17
28
34
62
6
66
43
99
50
106
15
117
88
87
59
73
9
48
16
35
100
95
93
21
31
107
49
125
57
32
41
45
86
5
130
124
12
2
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.08
10 0.2
11 -0.15
12 -0.15
13 0.57
14 0.08
15 -0.15
16 -0.15
17 0.5
18 -0.01
19 -0.11
2 -0.38
20 0.28
21 -0.15
22 -0.14
23 0.62
24 -0.15
25 -0.11
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.37
33 0.37
34 0.15
35 0.37
36 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.43
7 -0.43
8 -0.49
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
5 1 18 21 24 25 rings
6 9 11 12 14 15 16 rings
25
0
0
0
1
1
0
0
1
10