60378797
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10
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-4.4572
7.0361
0.9869
-6.1686
1.3965
-4.1285
-3.0592
-0.6127
-3.0834
2.6642
-1.8036
0.6475
-6.1971
-5.6645
-0.6428
-1.8618
3.83
-5.4899
0.9587
4.2508
4.4924
5.3341
5.5756
5.9965
2.79
2.6167
-1.7526
-7.2473
-6.1958
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-5.2343
0.2678
-3.8191
-1.8405
1.6785
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0.927
3.7487
4.177
5.6625
6.092
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0.9891
1.9889
1.0996
1.0384
0.1117
0.035
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1.8195
0.7471
0.7369
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0.8857
0.9538
0.7821
0.495
0.4086
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2.4729
2.4826
1.836
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-1.9781
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-1.929
2.0087
-3.0847
0.0942
0.3203
1.7065
0.8612
0.7074
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0.1731
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0.0141
0.4931
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-0.1593
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0.3912
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0.9701
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0.24
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1.8453
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1.3712
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1.231
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1.263
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0.1885
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1.3203
1.848
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-0.1012
-0.1977
2.2975
1.8953
2.4305
-1.9222
2.3672
-2.1609
2.1114
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03994EAD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
84.2824
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.452
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10299344 5 17822012004042150346
10319926 262 18341045307002750563
10674148 151 18260546702538381674
11273773 46 18270124483582292518
11488393 25 14130157561778404712
11524674 6 17846778516374810639
11545043 162 18341330093499395187
11796584 16 18413672422326029086
12166972 35 18334580191611956845
12236239 1 17821731649735555429
13782708 43 17987799760471665279
13914758 101 15697726908663029995
14251758 9 18410572898783318135
14251764 18 18410574015722754556
14341114 176 18340206387735791409
14420673 8 18408605846675032498
14528608 73 11891325470030196426
14840074 17 14345792764484462451
14856354 85 16950288425228553315
14955137 171 17968101957898722893
15183329 4 18334011691995747395
15348495 7 17988357190779668650
15537594 2 17530956969623296146
15788980 27 17775284997186177829
15799311 1 17167870746187729522
17844677 252 18337957891047427265
1813 80 17313096475910501420
20511986 3 12535353350738376657
20567600 75 18131071528106298109
21267235 1 18113904905403434995
21279426 13 18272656705582772735
21315763 191 17603864533241251610
221357 26 14273451466940706510
2215653 11 17917715686546428380
22950370 63 17458341961612435492
23402539 116 17988917890734898013
23522609 53 17604735290341998060
23559900 14 18270675480082319344
23569943 247 17314215675383623954
24893992 56 18343864412737562017
3004659 81 18334860524453712860
38695281 34 17846499223125591263
4072396 5 16415766336078784508
4073 2 18042408117982372984
4325135 7 9439403536140755163
465052 167 18412549829701928878
5104073 3 18340769359221890049
5207 217 8574710208868085994
5265222 85 18196664101701032246
5385378 56 18269845207607367843
54039377 194 17096356243340407018
5486654 2 8718823197625715961
559249 180 18408322185712630663
59755656 215 18412263900427543791
59755656 520 18410006646670167391
7226269 152 18060422413149188177
8988823 20 15482667988221842962
9965369 4 18409729560717282379
9995097 60 18273498974587320447
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
468.78
17.37
1.97
1.21
3.59
0.47
-0.16
3.49
-1.51
-1.74
-0.05
1.29
-0.16
0.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
993.766
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
264.9
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
66
6
58
46
52
24
50
69
72
59
74
29
16
64
40
34
49
11
10
60
71
22
55
47
26
33
70
35
32
42
20
30
68
45
9
18
25
38
7
56
43
54
4
61
53
8
57
31
5
67
19
39
63
65
73
41
36
75
44
23
62
48
27
12
13
14
17
37
2
28
15
21
51
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.33
10 0.44
11 -0.15
12 0.54
13 0.06
14 0.23
15 -0.15
16 -0.15
17 -0.14
18 0.57
19 0.3
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
27 0.15
3 -0.57
32 0.15
33 0.37
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.66
6 -0.55
7 0.12
8 0.09
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 3 acceptor
1 4 acceptor
1 6 donor
6 17 20 21 22 23 24 rings
6 7 8 9 11 15 16 rings
7 1 6 7 9 13 14 18 rings
24
0
0
0
0
0
0
0
1
3