53347979
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
7
7
7
8
9
10
10
11
13
13
14
14
15
15
16
16
17
17
18
19
19
20
21
22
23
23
24
24
25
25
26
12
21
10
12
27
8
11
9
21
32
22
25
8
9
13
12
14
11
15
16
17
28
18
29
19
30
20
31
18
33
34
20
35
36
22
23
24
37
26
38
26
40
39
2
2
1
1
1
2
1
1
1
1
1
2
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
2
1
1
1
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
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
-2.2663
3.7333
-3.2072
-1.4283
1.4284
2.0246
-0.5329
-1.4408
0.8502
-3.2004
-2.3001
-2.3489
-1.0877
1.6786
-4.073
-2.2819
-0.2593
1.1238
-4.0453
-3.1502
2.789
3.0949
4.409
4.6392
2.2876
3.5638
-3.8488
-2.1639
2.7556
-4.7712
-1.5909
0.7808
-0.6913
1.7674
-4.7198
-3.1286
5.2498
5.6548
3.7196
1.4147
1.9282
1.2158
-0.034
0.085
0.7735
-1.8057
2.2068
1.0571
2.0383
-1.0679
-1.0003
1.0392
3.4789
3.1418
-2.1488
-2.0411
4.5826
4.4141
-3.1798
-3.1267
0.4444
-0.9962
-1.4356
-2.7932
-3.1189
-3.6577
-0.0946
3.6262
3.1018
-2.1983
-2.0124
0.0011
5.5729
5.2743
-4.0249
-3.9304
-0.7638
-3.1772
-4.7196
-3.7503
2.1055
-0.2257
1.3535
-0.8098
-0.0887
0.2708
-0.1649
0.0507
-0.229
0.4138
-0.6494
1.27
-0.3046
-0.4327
0.5546
-1.5833
-0.5082
-0.5724
-0.3826
-1.4504
-0.0946
0.1071
0.1194
0.3119
0.4553
0.4837
2.1387
-0.2639
-0.5019
1.3857
-2.4223
0.0476
-0.6188
-0.7329
-0.281
-2.1807
-0.0147
0.3279
0.635
0.5841
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E068B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
84.3215
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.779
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 16751278211843291237
107951 10 16669390416548149736
11014199 57 18410855439002167070
11552529 35 18130221558652975026
11578080 2 17916280849415911033
12107183 9 18340781386069062195
12553582 1 18409169921977872486
13004483 165 18337665304989906105
13140716 1 18340768122598089512
13785724 45 18340787965574590935
138480 1 14735912233044669358
13911987 19 17753910603418524388
14117953 113 18198063582308315855
14251757 5 17764887792434251390
14790565 3 10915178471813211655
14844126 61 17902221226991006538
15230672 131 16968588387630120374
16719943 64 16896796866441009030
16728300 4 17030503042334099051
17138139 8 16259251156423444423
19930381 70 18192149514941085475
20028762 73 17839179963487456806
20775438 99 17690226739175903573
20775530 9 18411411813186546098
21133410 171 17323177807442110339
21133410 52 17837186532149221470
21421861 104 18054252057126148867
2255824 54 17977384159297753396
23728640 28 17760640369887543336
238918 7 17188410469640103495
3383291 50 17688297993853633947
4409770 3 17975127639267680116
463206 1 18261959642803400970
5265222 85 17186166362866927422
5309563 4 18409166640433603822
5364581 5 18050259524832755994
563151 97 17977676634113827917
7097593 13 18342187682151101625
9981440 41 17040065447426225233
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
503.41
8.01
6.54
1.16
2.61
4.12
0.19
-10.45
0.77
1.78
-1.1
-1.24
-0.09
-1.97
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1121.463
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
262.9
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
15
29
22
24
31
17
27
7
10
21
8
14
25
16
13
3
30
19
4
12
9
28
18
11
20
26
6
23
5
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
40
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.54
22 0.4
23 -0.15
24 -0.15
25 0.16
26 -0.15
27 0.37
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
5 -0.55
6 -0.62
7 0.09
8 0.36
9 0.12
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
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 10 11 15 16 19 20 rings
6 3 4 8 10 11 12 rings
6 6 22 23 24 25 26 rings
6 7 9 13 14 17 18 rings
26
0
0
0
0
0
0
0
1
10