1550472
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
16
22
23
24
18
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
9
10
14
11
19
2
1
10
9
12
15
20
1
1
11
1
9
13
17
1
1
12
2
13
10
18
2
1
14
5
16
9
21
2
1
16
6
15
14
24
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
-0.5125
-1.8145
-1.1093
-3.1875
3.1164
3.7555
-1.0169
-1.8086
0.9134
0.5374
-0.4683
-0.999
-1.4409
2.0261
1.4847
2.6967
-0.9318
-1.2409
1.2994
0.7452
1.6206
1.7462
1.0398
3.2987
-2.7384
2.6121
0.1526
-0.5301
-1.931
1.1856
-2.0802
1.2323
-0.3823
1.1373
-1.091
1.0892
-0.0937
-0.6052
1.7132
0.7708
-0.8688
0.4278
-0.5569
1.6406
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2.755
1.6975
0.8518
-0.9705
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0.0167
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2.2278
2.5516
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-0.3804
-0.1699
-1.0999
0.4591
0.6233
0.5948
1.0468
1.1732
-1.587
-1.3913
1.437
0.4093
1.6228
1.5046
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0017A88800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
81.9659
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.263
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18341323440347263461
10948715 1 18046062657819509813
11578080 2 12109202628279812855
12138202 97 17313932147227746134
12423570 1 11110980163427325907
12491281 212 17845663542389677112
12592029 89 17911517593382115205
13024252 1 15285625638298877597
13140716 1 17908972550323358216
14617773 55 17775559823453131416
14817 1 15190166966456763135
15852999 172 15937251076046989867
16945 1 18125410211380645996
18186145 218 17750495313505287989
21501502 16 18339358570045012212
21524375 3 18119519947218282997
22344851 12 16167290061328415871
22344851 262 17824249621409509983
2334 1 18341324505467569316
23419403 2 16452059273449309067
2748010 2 18339638924103797972
528886 8 18126541604851223751
5845 1 14260499352276106283
598444 67 17899156935038884490
81228 2 17168438154390796979
9999458 23 17682127577485379173
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.23
2.59
2.22
3.58
0.54
-0.2
-0.63
0.45
-0.13
-0.21
-1.71
0.16
-0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.601
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
225.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings
18
6
6
0
0
0
0
0
1
1