240863
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
9
9
9
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
5
-1
7
-1
9
1
10
1
1
2
3
4
4
5
6
7
8
9
10
11
11
12
12
13
13
13
14
15
16
16
17
17
18
19
19
20
20
21
22
23
23
23
11
12
9
9
10
10
14
18
14
16
15
19
15
20
23
17
24
21
25
18
26
21
22
27
22
28
29
30
1
1
1
1
1
1
2
1
2
1
1
2
1
1
2
2
1
1
1
1
2
1
2
1
1
1
1
2
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
-4.6171
-3.3013
-2.5239
-0.1866
2.2993
0.5164
4.4372
4.9844
1.5106
4.23
0.9162
-1.4134
-3.0017
1.7517
-1.7439
1.15
2.8555
3.1064
-2.3408
-3.9288
2.2537
-3.5984
-3.3553
-1.0421
0.5008
3.522
-2.0889
-4.9134
2.4193
-4.3202
-1.9744
-1.0194
-2.5538
1.7245
2.2271
2.856
-2.5096
-1.4443
2.1069
-1.6115
0.906
1.136
-0.4362
1.0863
0.1664
-0.0872
0.2481
-0.7578
1.503
-0.0691
-0.9254
0.9004
-1.4721
-0.1201
-0.222
0.3764
2.2575
-0.5269
-1.6965
1.1863
-0.8872
-2.3228
-0.9925
0.8676
-2.3262
-1.2104
1.0683
-0.7714
-1.3589
0.2171
0.69
0.8956
-0.0227
-0.3983
-0.0513
1.626
-0.5561
0.3773
1.8708
0.9527
1.4682
1.8994
-1.0351
-0.8306
2.4864
-1.4059
2.611
0.9913
2.2163
2.659
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003ACDF00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
75.1441
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.859
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10042902 136 18202007607895384814
11578080 2 18268125656820524457
11582403 64 10787765736435331889
12346177 29 17704064076184619449
12363563 72 17273968215789721447
12403259 327 16844726409093052762
12553582 1 18040714714992753242
12633257 1 16415483761516788571
13009979 54 18271537445632033680
13911987 19 16807044007533431538
14178342 30 17274553039842685275
14251757 17 14851899040691915886
14251764 38 10013381570279288003
15003188 105 16548305010812700639
15842332 3 18269013001484841505
16752209 62 17988648506428501841
17357779 13 17313106324186199260
1813 80 18190474778733356566
18186145 218 16298386881281357417
19049666 15 15122411826143642761
20361792 2 18187363199070200992
20600515 1 17203056179265632081
20645477 70 17676492799383241377
21713013 43 16805613598344501731
22112679 90 18342752813921912497
221490 88 17388571390499475152
23184049 29 17703503406669065089
232386 152 17989208152781991193
23402539 116 17896044235349009562
23503958 8 17989203737545295307
235170 7 15141259680284515538
23559900 14 16916526756682445628
23598288 3 18267041504517479865
23598291 2 18337120024352774293
238 59 17240749735825802595
25222932 49 16909169103815526623
2838139 119 12613624362811892846
312423 11 18339371867395525555
46194498 28 15575584438276986918
602551 16 17703790284709495442
6049 1 16008754636420494017
6438718 38 17754740420600503056
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
412.2
8.73
2.59
1.98
1.79
0.14
0.47
6.28
0.03
0.32
1.03
-0.46
-0.52
-3.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
900.684
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
224.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
3
10
7
5
6
8
9
1
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.34
10 0.91
11 0.08
12 0.08
13 -0.14
14 0.13
15 -0.15
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 1.16
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
4 -0.17
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91
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
2012.05.21
9
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 11 14 16 17 18 21 rings
6 12 13 15 19 20 22 rings
23
0
0
0
0
0
0
0
1
1