6535204
1
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42
16
16
8
8
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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
1
1
1
1
4
-1
5
1
1
1
2
2
3
4
5
5
5
6
6
7
7
8
8
9
10
10
11
11
11
12
12
14
14
15
15
16
16
17
18
18
19
19
20
20
20
21
21
21
22
22
23
23
9
13
13
21
24
25
8
13
28
7
10
24
42
9
14
15
11
12
20
26
27
18
19
16
29
17
30
17
31
34
22
32
23
33
35
36
37
24
38
39
25
40
25
41
1
1
1
1
2
1
1
2
1
1
2
1
1
1
2
2
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
6
-1
7
10
12
11
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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22
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39
40
41
42
-3.4964
-2.4169
-0.5009
3.3389
-2.1071
1.2496
0.7367
-2.3743
-3.1474
2.0879
2.7543
2.427
-2.628
-1.9458
-3.5231
-2.3182
-3.0943
3.4884
1.6611
1.7362
-0.6176
3.8043
1.9769
-0.1399
3.0486
3.2994
3.4837
-1.5706
-1.3421
-4.1267
-1.9977
4.0783
0.8274
-3.3713
1.0187
2.2362
1.1711
-0.1554
-0.3429
4.6455
1.3721
0.9893
1.0425
2.5177
3.843
-2.9339
-0.064
1.9675
1.9
-1.0682
-0.6368
1.0506
1.0041
-0.0299
1.0621
-2.4003
-1.5172
-3.282
-2.8463
0.1681
-1.1697
0.8271
2.7008
-0.838
-2.1759
2.8886
-2.0099
1.9443
0.1878
-0.1147
-2.7453
-1.1859
-4.3194
1.0791
-1.3012
-3.55
1.654
0.7919
-0.1014
1.8335
3.5891
-0.6831
-3.0811
1.1398
-0.3919
2.065
-0.0334
2.2315
1.379
-0.9982
0.2473
0.4762
-0.5946
-1.3864
-2.7595
-0.4049
1.0433
0.5648
-1.6187
-0.4546
-1.5282
0.4437
-0.3977
-3.8742
2.0729
1.3571
0.5155
0.6533
1.3928
-2.8979
-2.7904
2.2413
1.398
-2.4576
-0.4086
0.4177
-1.0804
-2.3092
-3.8865
-4.8468
-3.7415
2.5531
2.6498
2.0308
0.5217
0.8657
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0063B82400000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
69.9652
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.75
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10369192 42 15144953068685388278
11578080 2 18118092897300907316
11582403 64 15833066714123202800
12166972 35 18114730616333383343
12422481 6 17544777629100962657
12553582 1 18200609106271417411
12633257 1 17845082961853813384
12788726 201 18130802169802392513
13004483 165 18118103793516282104
13009979 54 18409164390166179218
14081887 123 18199166448183918976
14468879 13 14762923144993694249
14787075 74 17981888858980440712
19026451 147 17626937934963521887
19319366 153 17682159669370082552
19777482 4 17896592890976107704
20600515 1 18131344168240868201
20715895 44 17903625290718856165
20905425 154 17840864406299863441
21315764 21 17604412060104159311
23419403 2 17616758489030866656
23557571 272 17274829055773654883
238 59 17832145304682198483
35225 105 17701537294767681029
392239 28 18198891677962647400
469060 322 15220376422186872706
5262128 65 17556325060543894135
70251023 43 17698463335546212119
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
495.51
6.92
4.36
2.75
0.7
0.79
-2.2
-3.49
0.19
-2.42
1.47
2.36
0.36
-3.46
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1039.795
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
281.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
50
160
28
110
145
147
136
155
115
58
14
142
69
154
97
44
91
124
21
34
101
64
157
102
137
60
26
73
139
153
40
12
78
150
92
158
62
3
31
54
129
117
19
81
127
45
161
27
66
39
134
59
70
116
152
49
119
47
95
48
63
149
107
93
131
113
143
98
46
89
151
83
13
122
20
133
138
71
132
141
23
4
140
100
87
77
82
79
84
1
36
68
52
112
51
53
90
130
76
103
99
65
15
159
121
74
128
156
88
126
7
18
144
105
56
109
11
9
106
25
55
67
135
35
118
75
10
114
86
30
38
22
94
8
17
41
123
37
148
6
33
120
29
104
43
125
96
108
42
32
72
80
85
57
146
61
5
24
111
16
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.08
10 0.3
11 0.06
12 0.09
13 0.43
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.29
21 0.29
22 -0.15
23 -0.15
24 0.57
25 -0.17
28 0.45
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.83
40 0.15
41 0.15
42 0.37
5 -0.12
6 -0.51
7 -0.37
8 0.33
9 0.04
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 20 hydrophobe
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 1 5 8 9 13 rings
6 12 18 19 22 23 25 rings
6 8 9 14 15 16 17 rings
25
0
0
0
1
1
0
0
1
10