60552446
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-2.4198
2.7859
-3.0022
-5.6643
2.2997
2.6403
-0.8735
1.1137
1.5288
0.3163
0.3198
-0.8914
-0.4839
1.9223
3.0379
3.1169
3.9704
3.368
3.7224
5.0748
4.4725
5.3258
2.2572
1.0974
-0.2486
-0.9327
-2.0251
-2.9612
-2.5302
-4.2972
-3.4349
-4.7709
-5.202
-1.6215
-7.0105
0.4623
2.0007
2.248
0.9512
-0.1001
0.6535
-0.3262
-1.6096
-1.4036
-1.3782
0.1154
1.4028
1.2197
3.9398
2.4262
3.4454
2.7135
3.5222
4.6135
5.7484
4.6682
6.1855
2.1388
1.1426
1.2244
-0.6419
-1.481
-4.702
-6.2247
-1.357
-0.9789
-1.4539
-7.5811
-7.4669
-7.0836
-3.3188
-3.6354
2.8928
2.3988
0.9704
-1.5196
-1.7977
0.6932
0.3637
-0.4581
-0.0071
-0.8272
-1.1452
1.2285
2.1072
1.5178
0.4938
2.8335
-0.9221
0.7854
3.1249
2.1009
-2.8451
-3.2115
-3.0226
-3.9737
-1.8388
-0.7429
0.5631
-0.9907
1.6215
1.3739
0.0677
3.0599
2.0595
1.5795
1.2143
-0.4657
-1.3433
-0.1938
-0.2983
0.8714
0.0022
-1.6934
-1.3383
-2.064
0.397
2.0721
2.3396
3.0152
1.8961
3.6433
-1.0219
-1.5375
-0.0009
4.1493
2.3281
-0.9461
-2.6265
-4.2602
-4.9887
0.707
-1.9844
-0.1991
2.5597
2.7559
4.131
2.9939
1.4297
1.6155
0.0693
0.3096
1.1358
0.5069
-1.7408
1.255
1.4756
-2.549
-3.9871
-1.9263
-4.8443
-2.7859
-4.2218
-0.3517
-2.2897
0.5106
0.9213
0.9003
0.5162
1.722
1.7007
2.1117
1.0873
1.9932
1.3451
0.6175
0.8429
0.757
0.9895
0.4415
0.9064
0.591
0.3588
1.4522
0.1795
-2.5751
-4.4883
-3.9981
-1.7918
-0.9516
-5.8468
-4.9651
-2.7847
-2.358
-4.8249
-4.235
0.1263
-0.2985
-1.7149
-2.3481
-3.2825
0.5886
-0.5551
0.6954
2.0524
2.004
2.7353
1.9279
2.9198
2.289
0.3865
1.2261
0.2759
0.1152
2.3901
0.6195
1.6064
0.154
0.9507
-0.8191
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039BF4FE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
96.3198
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.752
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11421498 54 17055522807613911750
11513181 2 18200590302557222191
11582403 64 17846493785648884394
12107698 1 17988362546951961682
12128747 34 18342190972655284822
12422481 6 17240469308583507693
12633257 1 16950837132795971570
12788726 201 17539711495688652275
13965767 371 17968362512158176954
14468879 13 17703523184929912429
14840074 17 16733273464367741278
15444296 8 17483100936557475455
15840311 113 18264486197034770361
20587220 17 18198042721415015821
20764821 26 17977663431040624841
21133410 90 16683143675051389822
21756936 100 17768242776452688536
21792965 11 16456027441274396573
23559900 14 18127717992162324509
245318 6 17968394402289972399
44802255 64 17273421797476808668
4616759 239 13786252795948082548
469060 322 16661467645080553890
550186 7 17913503612319921580
57359948 33 16412375258248046425
5951187 136 17844258328281070049
7064713 232 18115584993050328322
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
691.58
11.11
4.73
3.95
7.1
2.39
-7.86
-10.92
7.24
0.66
3.3
-2.62
0.29
-0.28
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1456.015
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
392.6
Conformer
RMSD
7
2012.05.21
1.4
Diverse Conformer
ID List
6
2012.05.21
1
157
61
30
115
114
99
156
53
2
120
103
133
155
82
16
80
3
83
11
90
149
143
118
148
45
117
152
44
136
70
5
88
19
15
81
102
73
33
140
94
55
121
23
75
87
46
161
27
154
72
112
58
146
42
29
20
127
84
150
91
96
76
138
54
79
95
60
134
66
4
67
106
131
137
24
128
100
59
22
48
18
97
6
63
159
38
71
34
85
86
111
14
119
104
89
10
50
17
52
92
43
116
158
105
25
36
142
109
31
57
7
93
110
39
144
65
98
41
126
164
28
12
124
51
37
163
141
56
69
113
62
122
77
129
162
78
139
64
108
160
132
21
151
130
125
32
68
74
13
101
26
40
147
153
9
145
135
107
49
47
35
123
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.08
14 0.41
15 0.27
16 -0.14
17 -0.14
18 -0.15
19 0.44
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 0.24
25 0.05
26 -0.11
27 0.33
28 0.05
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 -0.15
34 0.28
35 0.28
4 -0.36
5 -0.81
52 0.15
55 0.15
56 0.15
57 0.15
58 0.37
6 -0.73
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.57
8 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
12.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 25 26 27 rings
6 16 17 18 20 21 22 rings
6 28 29 30 31 32 33 rings
6 8 9 10 11 12 13 rings
35
0
0
0
0
0
0
0
1
2