5388794
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
17
17
7
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
2
3
4
4
4
5
5
5
6
6
7
8
9
10
10
11
11
12
12
13
13
14
15
15
16
16
17
8
9
18
7
8
9
6
10
11
7
18
19
12
13
15
20
16
21
14
22
14
23
24
17
25
17
26
27
1
1
3
1
2
1
1
2
1
2
1
1
1
2
1
1
2
1
2
1
1
1
1
2
1
1
1
1
6
5
18
7
19
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
1.5204
1.5867
0.0317
1.6274
-2.0804
-0.6633
0.209
2.3379
2.3672
-2.747
-2.7724
3.722
3.7512
4.4287
-4.1058
-4.1311
-4.7978
-0.2844
-0.1335
-2.2227
-2.2675
4.266
4.3179
5.5063
-4.625
-4.6701
-5.8557
2.7013
-2.7766
0.2291
-0.0366
-0.0087
0.0065
-0.058
1.182
-1.233
1.1868
-1.2189
1.203
-1.2121
0.006
1.1722
-1.2335
-0.0379
0.1284
-0.1379
2.139
-2.1598
2.143
-2.1352
0.0224
2.103
-2.1757
-0.0494
-0.5435
-0.4094
2.8514
-0.4671
0.0454
0.3735
-0.6437
-0.4064
-0.3474
-0.2228
-0.0017
-0.2341
-0.1751
-0.1184
-0.5379
-0.3169
-0.585
1.7391
-1.6733
-0.1903
0.2043
-0.1876
-0.0831
0.0159
-0.7467
-0.3537
-0.8305
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005239FA00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
52.9268
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18340769351022813023
10906281 52 17896057506724503844
11370993 70 18409727378531491975
11578080 2 17630018500377930112
116883 192 18050288068336188892
12236239 1 17847063277000833038
12707595 3 16630521864852507811
14115302 16 17917429860409182871
14251717 144 18410294713894124102
14787075 74 17488449966078659130
14844126 61 16244628094261695458
15207287 21 17676489449715016898
18186145 218 18270976690443875695
200 152 18060138730094848927
20600515 1 15769776883249841154
20626108 58 18267000839223847610
20645477 70 18412545375219976046
20671657 53 18269281157662258062
21267235 1 18411709772115538774
221490 88 18263652920774524623
23402539 116 17821722840657131772
23526113 38 17894918378033039736
23557571 272 14548752676532974272
23559900 14 18411976957698807300
3060560 45 18412827997495987990
3545911 37 18409450280342272645
4214541 1 18409729543537439405
474 4 17458911560001567365
5104073 3 18410012130504387873
58051976 378 18341894108235785103
633830 44 17167863071407919885
69090 78 18259983786222141543
7495541 125 17702661202447910755
77779 3 18409730664333856663
81228 2 17608106277640344044
9709674 26 18409455790749013703
9981440 41 17251185398038080069
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
369.19
8.62
2.18
1.26
4.34
0.11
1.26
0.19
-2.19
-1.28
-0.56
0.11
-0.11
0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
780.321
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
204.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.49
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.56
4 0.03
5 0.03
6 0.04
7 -0.18
8 0.18
9 0.18
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
2012.05.21
3
1 3 acceptor
6 4 8 9 12 13 14 rings
6 5 10 11 15 16 17 rings
18
0
0
0
1
1
0
0
1
1