5378007
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
8
7
7
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
1
1
2
2
2
3
4
4
4
5
5
6
6
7
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8
9
9
9
10
11
11
12
12
13
13
14
15
16
16
17
18
18
18
19
19
20
21
21
21
14
3
6
27
8
5
8
12
13
16
7
11
10
18
14
10
15
21
22
15
23
19
24
17
25
17
26
20
28
29
30
31
32
20
33
34
35
36
37
2
1
1
1
2
1
1
2
1
2
2
1
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
3
-1
2
8
14
4
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
25
26
27
28
29
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31
32
33
34
35
36
37
-1.7615
0.6046
-0.1309
-1.9919
-3.3683
1.9638
2.8718
-1.3782
4.6668
4.219
2.4202
-1.2376
-4.1888
-2.2545
3.7674
-3.9721
-3.6874
2.4194
-1.8525
-3.2166
6.1073
4.9251
1.7404
-0.1858
-5.2475
4.1039
0.4314
-5.0363
-4.3141
3.2527
1.9929
1.6832
-1.2655
-3.6918
6.5459
6.6639
6.2372
3.281
0.0372
1.1644
-0.3558
-0.4017
0.0694
-0.8452
0.9605
0.164
-0.798
1.0317
-1.5355
0.8115
2.1882
1.0788
-1.6367
2.0229
-1.8853
-2.7575
-2.8088
0.2146
-1.5075
1.7519
-1.7209
0.7088
1.833
-0.5391
-1.6995
2.907
-2.5133
-1.421
-2.5532
-3.672
-3.7602
-0.789
0.8315
0.6355
0.5038
0.5518
0.5524
-0.0083
-0.2821
0.2026
0.7479
0.2814
-0.5156
0.3898
-0.7048
-0.0143
-0.2845
0.2678
-1.0629
-0.5594
-0.0309
1.7207
-0.2923
-0.5644
-0.8986
0.8149
-1.1537
0.0767
-0.5029
-1.7694
1.3739
-0.7756
-0.0385
2.0558
2.6159
1.2634
-0.3154
-0.7846
-0.9136
-0.1861
-1.9015
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00520FD700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
94.8298
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.476
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17417806210507050040
10411042 1 18052537957275094735
10616163 171 18411982472469048654
10759866 29 18261391105287106746
11578080 2 17681232751145956644
12107183 9 17831293900841583122
12173636 292 18268137670001611549
12236239 1 18186520973321378512
12390115 104 17843976844962572201
12553582 1 18268140032407736683
12714826 92 17917712430586794707
12788726 201 18411134727908674059
13167823 11 18334295357732826606
13760787 19 18334856104151773250
14251757 5 18340209682023225426
14386348 63 16988847185243126750
14790565 3 18198067967649994001
15415430 112 18411981372919977834
16752209 62 18342163475778945635
17492 89 18408321060067955995
17804303 29 18272930566004389137
17870717 6 18130520668580780318
18681886 176 18341330085342093776
18785283 64 16899064063939200265
200 152 18260267477443928064
20511986 3 18114726175816714584
20645477 70 15502646075859716752
20871999 31 18412261752685302735
21267235 1 18337961198230215351
21634736 98 18264487467501194580
22393880 68 18410011048684455052
2297311 6 18271252706517322215
23402539 116 18412261744269571772
23402655 69 18259988163194476516
23557571 272 18202008741328465388
23559900 14 18272644684217737712
23598291 2 18115017494710930690
238078 22 18341333383096378913
25147074 1 18113891629622736578
2838139 119 16519038902363772069
3004659 81 18261667185605454718
335352 9 18341046402942156031
4214541 1 18411139134444834196
474 4 17458634432106506460
559249 180 18337388245435059750
58051976 100 18335420170786161693
603831 33 18333445456629793162
67856867 119 18262795293911782536
6823239 73 18059564828623819464
9709674 26 18272938193555473542
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
416.34
10.59
2.93
1
10.6
0.02
-0.14
0.05
2.87
-3.77
-0.19
0.82
0.23
-1.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
912.983
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
224.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
6
9
10
5
3
7
12
4
2
8
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.56
15 -0.15
16 -0.15
17 -0.14
18 0.14
19 -0.15
2 -0.46
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.49
33 0.15
34 0.15
4 0.09
5 0.03
6 0.1
7 -0.14
8 0.36
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 12 16 19 20 rings
6 4 5 8 13 14 17 rings
6 6 7 9 10 11 15 rings
21
0
0
0
1
1
0
0
1
1