10204
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
41
42
43
44
45
46
47
48
49
8
8
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
12
12
13
13
14
14
15
15
16
16
16
17
17
17
18
18
18
19
19
19
20
20
10
49
21
4
5
11
22
8
10
16
6
12
23
7
9
24
14
17
18
9
25
26
27
28
13
29
13
30
31
15
32
33
34
35
15
20
36
37
38
39
40
19
41
42
43
44
45
21
46
47
21
48
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
4
11
5
22
2
1
4
3
10
8
16
2
1
5
3
6
12
23
1
1
6
5
7
9
24
1
1
7
6
17
14
18
2
1
10
1
4
13
29
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
41
42
43
44
45
46
47
48
49
4.154
-5.5002
2.0785
2.8183
0.6768
-0.1707
-1.651
2.0137
0.5633
4.1952
3.0881
-0.0168
4.4568
-2.2626
-1.4207
3.0261
-2.47
-1.7144
-3.9752
-3.4891
-4.4003
1.9331
0.7618
-0.2418
1.9817
2.4954
0.5617
0.0286
4.9897
2.9199
3.0393
0.5621
-0.067
5.1193
4.9247
-1.3594
-1.886
3.582
2.0862
3.5999
-2.2277
-2.193
-1.442
-2.724
-1.0443
-4.4774
-4.3047
-3.883
3.654
-0.6596
0.1948
0.6435
-0.6423
0.7469
-0.478
-0.4421
-1.8383
-1.8217
-0.3972
1.7503
2.0529
1.1074
0.9386
2.137
-0.7861
-1.5408
-0.7082
-1.3788
1.1294
-0.0075
0.6346
0.7432
-0.3919
-1.8284
-2.781
-2.055
-2.6412
-1.0169
2.6298
2.079
2.9146
2.1292
1.262
1.5748
2.2051
3.0706
-1.7054
-0.8386
0.042
-1.5189
-2.5388
-1.7411
-0.5453
-0.0523
-2.1236
-1.5264
2.1223
0.0438
1.8637
1.1013
0.233
-0.1883
-0.3798
0.0865
-0.4578
0.3408
-0.1751
0.464
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0.0278
0.2435
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-1.7177
0.2808
-1.979
0.1377
0.327
0.5907
1.3245
-1.4721
1.1834
1.4374
0.0546
-1.2441
0.3177
0.0372
0.575
-1.0993
-0.3242
1.1217
-0.6155
1.1167
-1.65
-0.2176
-1.937
-2.2729
-2.1453
1.3526
-0.0791
-2.2196
-2.3741
-2.5433
0.7651
-0.8955
0.5163
2.3088
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000027DC00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.6436
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.617
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10618630 7 18335139803831937549
10967382 1 18410012143325985524
11132069 177 18413109446423124559
12011746 2 18410296887521842941
12236239 1 17917712409628864247
12251169 10 18412549816743173673
12403814 3 18413100663373350893
12553582 1 18409165502208631213
12633257 1 18334297578268095683
13140716 1 18337952423263409009
13214271 11 18412260653590419559
13221675 6 18412825763579990391
13224815 77 18409726270371316124
13296908 3 18201441359053262198
13583140 156 16879043374240388972
13675066 3 17988924474391988514
14178342 30 18122619458091895912
14223421 5 18263925440691383431
14341114 176 18333733498843452058
14341114 328 18409169925988009810
14787075 74 18337392754770685161
14790565 3 17976269245933864316
15196674 1 18410293626876819465
15375462 189 18412819183653319056
15536298 74 18272376364387698814
15788980 27 16370719335866771567
16945 1 18265613191103414108
17349148 13 17676485047046373930
1813 80 17312831472011850213
18186145 218 18334009497710486654
19050596 39 18408321094442673955
19141452 34 18131354128755129287
19784866 170 18411706482344487687
200 152 18270387395788899479
20028762 73 18127415777100660943
20261772 1 18343300374827657174
20510252 161 18272373014493101881
21033648 29 16988554667974102899
21267235 1 18409459071787029339
21421861 104 18114740408990343450
21637258 2 15719680965436912401
22182313 1 18198904699628118804
22854114 59 18410859858454247899
23184049 59 18202570566221929749
23402539 116 18340759433536585822
23557571 272 18271534104406102636
23559900 14 18268711598039069646
2748010 2 18412256220946968764
2838139 119 15122395278183167857
296302 2 14692566636924316634
3286 77 17603583011009214532
34934 24 18410851045439819301
350125 39 18410577245754386760
5104073 3 18410294756801365867
5374978 207 18333732411757777264
633830 44 18342458175038868030
7097593 13 17464524309137134411
9709674 26 18410860957765883262
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
420.43
9.1
2.06
1.19
2.33
0.36
0.3
-0.04
-2.99
-0.08
0.08
-0.33
-0.31
-0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
902.791
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
230.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
11
1 -0.68
10 0.28
14 -0.28
15 0.14
19 0.06
2 -0.57
20 -0.14
21 0.49
48 0.15
49 0.4
7 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 4 10 11 13 rings
6 3 4 5 6 8 9 rings
6 5 6 7 12 14 15 rings
6 7 14 17 19 20 21 rings
21
6
6
0
0
0
0
0
1
5