24805857
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
8
8
8
8
8
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
2
2
3
3
4
5
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9
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14
14
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15
18
19
19
20
20
10
17
11
31
16
18
17
18
7
8
12
9
21
22
10
11
14
23
24
13
15
17
25
16
26
27
28
29
16
30
19
20
32
33
34
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
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11
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-0.9631
-0.9768
3.0767
-2.8896
3.3327
-2.5271
-3.3983
-1.0719
-3.2834
-0.3346
-0.3725
-3.0979
1.0507
-4.1506
1.0163
1.7266
-2.3338
3.8016
5.2436
6.1513
-4.4504
-3.1904
-2.2575
-3.6248
-4.1697
1.5941
-5.2018
-4.0824
-3.8264
1.5558
-0.3121
5.5468
7.2092
5.8768
-2.4053
2.395
-0.0401
-3.553
0.3582
-0.0571
1.1627
0.0013
2.0363
-1.1784
1.1797
-1.2377
-1.211
3.2795
1.1629
-0.0306
-2.4908
0.1729
0.1377
0.3176
0.862
1.721
2.3385
1.4667
-1.3228
-2.1472
3.0141
3.8814
3.9002
2.0797
3.0761
-0.0351
0.2917
0.4923
0.0435
-0.7892
-0.8791
0.4894
1.4122
-0.1664
-0.2681
-0.3612
0.9749
-0.2497
-0.6543
0.1113
-0.4196
0.8509
-0.8272
-0.71
0.2324
0.2998
-0.0265
0.937
-0.3758
-1.1877
1.2004
1.8494
0.265
-0.3263
0.699
1.7627
0.0096
-1.0554
-0.9879
-1.0528
0.6975
1.9715
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
017A81E100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
63.5724
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.547
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18341316848321505466
10411042 1 18050851323317366007
10493431 412 18339649915168058753
11132069 177 18336833008857598588
11315181 36 18188204403608031088
12107183 9 18120366567593862178
12236239 1 17458340875170559838
12390115 104 18200327519240864041
12616971 3 17167865262395083388
12633257 1 18336818715649900008
12788726 201 18046927127404210227
13140716 1 18265337377015120045
13214271 11 18342453763943833774
13544592 145 18055931908819016070
13583140 156 17561079241670066206
14178342 30 18409174315560942495
14420673 8 18192425261471134210
15042514 8 18334298681868871135
15209294 21 18271243811629677888
15295992 7 17703493455477740640
16945 1 18334582317203322733
17804303 29 18338797922404876220
1813 80 16805324362715561782
200 152 15647040578512071262
20600515 1 18411990147997846988
20739085 24 17684954404753263061
21041028 32 18121227734100771915
21267235 1 18188214320060374218
212916 134 18269547252545724153
21452121 199 17762613293485868843
22182313 1 18129686143429589647
22224240 67 18268999696351541385
23402539 116 18340760537870831767
23557571 272 18272658960456472782
23559900 14 18265887145698209116
25147074 1 17969237791706017468
2748010 2 18192451679413454111
2838139 119 16128091131536836608
3091708 16 8695034143252566131
312423 11 17750809924508115054
5104073 3 18337112246188230794
53917941 68 18339631240750398517
58807428 26 18189620440849952459
6992083 37 18114190747934702525
84936 182 17696756554265903281
90316 7 17968085409178747980
9862522 239 17896031036609002229
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
382.24
9.71
3.12
0.99
14.44
0.98
-0.1
-3.86
-3.56
-5.83
-0.71
0.35
-0.32
-0.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
815.167
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
209.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
27
8
20
32
17
25
12
6
29
9
18
15
16
22
30
5
21
2
11
23
31
26
28
13
4
7
3
14
24
10
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
25
1 -0.23
10 0.08
11 0.08
12 -0.14
13 -0.15
15 -0.15
16 0.08
17 0.71
18 0.71
19 -0.14
2 -0.53
20 -0.3
25 0.15
26 0.15
3 -0.23
30 0.15
31 0.45
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.17
7 0.14
8 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 14 hydrophobe
1 2 donor
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
6 1 6 8 10 12 17 rings
6 8 10 11 13 15 16 rings
20
0
0
0
0
0
0
0
1
6