54693363
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43
16
16
8
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8
8
7
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7
6
6
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6
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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
1
1
1
1
1
1
2
2
3
3
4
5
5
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7
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7
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9
9
10
10
10
10
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11
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12
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14
15
15
16
18
18
19
19
20
20
23
24
24
26
26
26
15
22
18
22
21
26
16
23
40
25
11
16
31
17
25
38
17
22
11
12
27
28
29
30
13
14
19
32
20
33
17
23
18
34
35
21
36
21
37
24
25
39
41
42
43
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
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1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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29
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43
3.4834
3.6835
-6.3808
0.6673
3.0837
1.6621
0.4404
2.2455
2.8948
-1.0315
-0.9283
-2.4577
-3.1077
-3.1261
2.9541
1.1258
2.6918
2.5468
-4.4259
-4.4443
-5.0942
3.3159
2.7907
2.3587
2.0561
-7.0042
-0.5111
-0.4974
-1.4648
-1.3826
0.9117
-2.5976
-2.6296
2.667
2.794
-4.9272
-4.9039
2.0594
2.2103
2.9219
-8.0222
-6.4984
-7.0923
0.0869
2.8832
-0.9363
3.6211
-2.9242
-3.6778
2.6234
-1.5294
0.6653
0.7805
2.1826
0.3222
-0.362
0.5834
-1.1802
3.3095
-0.6798
3.6418
-0.7852
0.1602
-0.5242
1.1775
-2.5431
-3.3752
-2.8839
-0.6362
0.7432
0.0654
2.9047
2.2102
2.3977
-0.5696
1.1175
4.729
3.2988
-1.3174
0.3966
-1.1343
-4.4332
-3.8808
-1.037
-1.1364
0.4443
-1.7913
-0.6156
-0.2395
-0.8991
-2.4052
2.0855
1.1878
1.4767
0.6676
0.4454
1.0408
0.2629
1.2901
-0.9331
-0.78
0.1987
0.4786
0.5891
1.1212
-1.1021
-0.0751
-0.4697
-1.12
-0.1591
1.2328
-1.4875
-0.5209
1.0847
0.4142
2.0376
2.0586
2.2271
-1.739
0.5631
1.5978
1.925
-2.0557
2.3926
-0.3471
-2.4781
-1.4448
-2.3205
-1.6437
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03428DF300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
56.8348
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.83
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 18339646749598333457
114674 6 18336833073493091560
12553582 1 17976553710396723322
13533116 47 18202003270273398721
13617811 41 16588016940831756647
14848160 33 18410568453439451639
15003188 105 18335416837955200634
15183329 4 18273494573163908645
15324115 91 17967252009265659958
15484559 13 18339079414482452060
15664445 248 18408046216831687676
15721738 15 17972305236591811383
17492 54 18117015449526564892
1813 80 18130503042446505763
19026451 147 18411132502989234722
20645477 70 18340484564504685613
20775530 9 18193570960226748882
21285901 2 18040986376149125245
238 59 18336561485705111314
239999 70 18411983563533082198
345986 75 17775569711027348001
46194498 28 18042403693955756797
463206 1 18127406972036823941
58260988 114 13322123087256894740
5951187 136 15502378941135313863
59682541 52 18340750617018396765
68570916 9 10737280231240372789
70251023 43 18198072382353660230
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
504.35
11.75
4.83
1.74
25.3
0.32
0.2
-2.97
4.83
-7.67
-0.77
-0.42
-1.12
0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1051.042
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
288.3
Conformer
RMSD
7
2011.09.13
1.2
Diverse Conformer
ID List
6
2012.02.08
1
125
110
68
64
86
99
8
94
35
50
4
13
46
111
96
81
114
7
63
67
82
142
95
56
57
77
33
39
131
87
139
70
105
113
3
129
132
104
22
27
65
106
42
62
89
75
32
69
14
115
6
28
138
38
80
66
30
41
60
130
58
45
85
116
11
10
24
118
12
112
108
123
97
126
100
76
101
88
52
59
133
31
122
79
135
55
48
102
40
53
92
73
84
26
103
37
51
124
44
119
134
136
72
23
121
137
49
16
127
43
21
128
91
78
141
74
140
47
20
61
29
109
90
19
107
17
98
83
117
25
120
93
34
36
5
71
18
54
15
9
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.08
10 0.14
11 0.3
12 -0.14
13 -0.15
14 -0.15
15 -0.01
16 0.57
17 0.29
18 0.29
19 -0.15
2 -0.29
20 -0.15
21 0.08
22 0.43
23 0.12
24 -0.14
25 0.62
26 0.28
3 -0.36
31 0.37
32 0.15
33 0.15
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.45
5 -0.53
6 -0.57
7 -0.73
8 -0.49
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 9 15 17 22 rings
6 12 13 14 19 20 21 rings
6 8 15 17 23 24 25 rings
26
0
0
0
0
0
0
0
1
18