56988005
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16
8
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1
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32
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20
43
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46
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47
21
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49
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51
52
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2
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
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10
11
12
13
14
15
16
17
18
19
20
21
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52
-2.7124
-2.1028
-1.6325
-3.465
2.4685
1.0178
3.4719
0.0631
4.9474
-1.4053
5.9062
-2.0119
7.3621
-3.4712
8.3642
-3.8779
-4.4218
9.8133
-5.2353
-5.7794
-6.1862
-1.1128
2.7359
2.5612
0.7636
0.9189
3.2179
3.3444
0.1605
0.3515
5.1959
5.0915
-1.512
-1.9872
5.7668
5.6718
-1.9332
-1.4092
7.4904
7.5916
8.2323
8.1515
-4.1197
10.0727
10.4836
9.9923
-5.589
-6.5197
-7.2434
-0.8435
-1.5033
-0.2211
-1.6968
-2.1615
-1.0702
-2.8057
1.6213
1.1623
0.4655
2.3579
0.8639
1.9589
-0.3295
1.126
0.1331
0.7978
-1.0228
-0.4507
1.7724
-0.5676
-0.7249
1.4982
0.2497
-3.1773
2.2784
2.2201
0.5003
0.5777
-0.1758
-0.1527
2.9404
3.0215
1.5295
1.4445
1.4344
2.8839
-0.9109
-0.9917
1.7187
0.2472
0.737
0.7871
-1.638
-1.6678
2.7499
0.0485
-1.4326
0.0207
-1.6861
2.2569
0.0364
-3.3548
-4.1045
-2.8584
0.4776
-0.9707
1.2253
1.0421
0.1654
0.3294
0.1031
0.3724
-0.0048
0.5615
0.0006
-0.5751
-0.0983
-0.3816
-0.1249
0.0886
-0.6851
-0.1976
0.2552
-0.5185
-0.0483
-1.0161
1.0021
-0.7491
-0.505
1.2516
-0.7505
1.001
-0.5519
1.1969
0.8312
-0.9243
1.5179
0.6701
0.9196
-0.8413
-1.4987
-0.8044
-1.0053
0.7523
0.7731
-0.9858
-1.052
0.6691
-0.2144
-1.1031
0.6156
-0.7549
0.0806
-2.0602
-0.5876
-0.4693
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
0365916500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
21.5571
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.314
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10391435 84 18341606045707293448
107951 10 17967813847471794827
11315181 36 17988926673637219240
11524674 6 17846776312713319630
12643181 29 18410853266001403154
12788726 201 18059008368070927505
13402501 40 18343303647587436343
13885169 127 18411136897110231872
14251752 14 18186801379220530104
14420673 8 18408887364621859059
14617045 38 18409166597588886850
15183329 4 17894909620879611888
20721686 146 15214123174239410735
20721686 56 18343025454372668878
21133665 82 18339361868880777326
21150785 3 17313106333382853492
21267235 1 18333453170581090801
21360443 120 17458063729858754330
21365058 27 15140681371269360696
23035841 295 18407759227306522272
23198884 109 16153427246526271872
23559900 14 18339917237879844032
249057 3 18261109677866474292
3004659 81 18186236238992413720
335352 9 18408599258574768405
3383291 50 18272933838490530399
44062 13 18338797939352870659
445580 160 18411983564128680934
5265222 85 18336270153646814844
559249 180 18408039610854923084
59521270 166 18261672554520699588
59682541 35 9943518644251614461
59755656 215 18411420579683892838
59755656 520 17095240336983483986
6138700 20 18411698790432431549
999808 66 17822021929817080177
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
438.99
22.84
2.82
0.88
64.65
1.66
-0.02
3.56
2.12
-3.15
0.14
-0.6
0.27
0.94
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
845.221
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
267.1
Conformer
RMSD
7
2012.02.08
1.2
Diverse Conformer
ID List
6
2012.02.08
1
76
17
88
109
25
145
55
164
94
166
11
69
163
125
159
96
45
132
156
126
89
28
40
119
127
87
49
154
16
102
58
149
143
74
121
158
7
161
26
157
73
30
167
78
77
64
84
80
114
21
33
14
83
44
43
13
105
24
153
60
35
57
122
137
123
8
53
104
106
19
31
117
27
140
142
12
169
62
66
54
141
63
51
50
46
29
52
65
79
3
72
168
5
148
152
155
39
101
91
110
22
100
41
4
144
42
10
18
150
48
86
138
113
32
92
165
15
38
56
9
147
85
116
71
59
118
82
68
120
146
103
115
67
133
34
160
75
139
6
70
134
99
136
37
97
131
36
112
151
2
90
108
111
93
23
95
20
98
130
128
61
107
124
81
135
162
47
129
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 1.49
12 0.14
14 -0.14
16 -0.01
17 -0.15
19 -0.15
2 -0.46
20 -0.15
21 -0.15
22 0.28
3 -0.65
4 -0.65
43 0.15
47 0.15
48 0.15
49 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
12
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
6 14 16 17 19 20 21 rings
22
0
0
0
0
0
0
0
1
1