53377431
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38
16
9
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6
1
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1
1
1
1
1
1
1
1
1
1
1
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27
21
22
14
23
12
14
28
10
13
11
23
33
10
11
15
14
16
13
17
18
19
29
20
30
21
31
22
32
20
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35
22
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27
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38
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
2
1
1
2
5
10
1
2
3
4
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0.7937
-5.934
-4.5464
-0.1767
4.2288
-2.1019
-0.6881
2.0902
1.2847
-0.1015
2.3233
-2.7322
-2.011
-0.7928
1.5414
3.6185
-4.0545
-2.6359
2.8367
3.8754
-4.6662
-3.9578
3.0224
2.469
3.1267
2.2435
0.9446
-2.6215
0.7419
4.4778
-4.612
-2.0969
1.1273
3.0363
4.8831
4.1899
2.5455
0.077
-2.8042
-0.7748
-1.7818
2.9007
-1.2029
1.7887
0.7763
-0.2494
2.0396
1.6214
1.1117
0.8925
0.3879
2.1788
3.3934
1.5377
0.5072
-0.5197
3.8195
2.8917
-0.3978
-0.9116
-1.2936
-2.6415
-3.8503
-4.9241
-4.4954
2.1396
4.1282
0.8892
0.9012
-0.9273
-0.5077
4.8734
3.2248
-3.9673
-5.9586
-5.0942
0.5193
0.2067
-1.9207
2.096
-0.2905
1.4976
-0.7011
-0.0813
-0.2194
0.091
-0.2972
0.6308
-0.4511
1.3252
-0.4355
-0.5911
0.861
-1.3123
-0.7295
-0.8073
-0.0043
-1.0897
-0.0897
0.2045
0.268
0.579
0.7415
2.2968
-0.3852
-0.6771
1.7062
-2.164
0.1191
-0.8996
-1.0381
0.1006
0.6785
0.98
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E799700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
74.1847
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.703
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 17903923597076158020
10090160 65 18338515364764480900
1100329 8 18337670927571874182
11014199 57 17905609895831693610
11069576 57 18341596127684139951
11135609 187 18335706078607413452
11552529 35 17624405386423071050
11578080 2 18129358463216418112
11991303 11 17534354624310202020
12107183 9 17980492161464772137
12553582 1 18048321046445213006
12788726 201 17703807920050909113
13004483 165 17688023111493538464
13009979 54 17987241023632585586
13052359 8 17832989725903042400
13533116 47 18413105087632868203
13785724 45 17909000807177273879
138480 1 18264208006933009766
14117953 113 17332524575626729397
14659021 117 17467630391358839066
14844126 61 16819953098392582146
16993438 75 17540820928664463170
17138139 8 17698993312877141383
19319366 153 18268989963211317455
19930381 70 18335424517177241666
20028762 73 18343020004433385246
20511986 3 17917140689215574909
20642791 105 17255960594945140244
20645477 70 18187080689122461737
20764821 26 18265612276260224978
20775438 99 17396936264436838244
20775530 9 18122054317209612522
21133410 171 16669604882078942595
21133410 52 18266717191785599322
21421861 104 18199206022086599177
235170 7 17749099037265620589
23728640 28 16389576720734856778
345986 75 18059573534395667809
4409770 3 17472423626405004126
463206 1 18270960253804870699
5309563 4 18192432965782223578
563151 97 18337686286053898972
7097593 13 18053953848577155384
9777508 108 17474390652485906816
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
518.27
8.77
6.23
1.26
9.89
4.83
0.15
2.32
-1.95
-8.78
0.98
1.13
-0.42
-2.31
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1143.394
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
280.5
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
18
14
12
19
16
5
9
4
11
3
13
10
8
20
22
6
7
17
21
15
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
38
1 -0.08
10 0.36
11 0.12
12 0.12
13 0.18
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.19
22 0.19
23 0.71
24 -0.05
25 -0.15
26 -0.15
27 -0.11
28 0.37
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.63
8 -0.55
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 1 24 25 26 27 rings
6 12 13 17 18 21 22 rings
6 6 7 10 12 13 14 rings
6 9 11 15 16 19 20 rings
27
0
0
0
0
0
0
0
1
10