68803621
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
8
8
8
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
2
2
3
4
4
4
5
5
6
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7
8
8
9
10
11
11
12
12
13
13
14
14
15
16
17
17
17
8
16
6
26
16
5
6
7
11
12
9
10
18
9
10
19
20
13
21
14
22
15
23
15
24
25
17
27
28
29
1
1
1
1
2
1
2
1
2
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
12
13
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15
16
17
18
19
20
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29
3.4612
-0.6201
3.7311
-0.6534
-2.0872
0.0339
0.0419
2.1121
1.4167
1.4247
-2.6176
-2.939
-3.9999
-4.3213
-4.8516
4.1998
5.6686
-0.4773
1.9599
1.9603
-1.9677
-2.5423
-4.4129
-4.9847
-5.9278
0.0237
5.9292
6.2332
5.9276
0.1861
2.173
-0.7212
-0.04
-0.1398
1.1093
-1.1137
0.1117
1.1852
-1.0379
-0.6553
0.2796
-0.7514
0.1835
-0.332
-0.2804
-0.1569
-2.0178
2.0778
-1.8775
-0.9865
0.6842
-1.1526
0.5101
-0.4067
2.8724
-0.752
-0.5343
0.8933
-0.7311
0.7042
1.4098
-0.2339
-0.0674
0.1558
-0.7905
-0.5672
-0.0107
-0.9571
1.1153
-1.0891
1.2762
-0.9283
0.2544
0.3688
0.0908
-1.0999
0.29
-1.3918
1.9219
-2.0173
2.197
-1.7238
0.3796
0.9094
-0.7878
0.9481
-0.0641
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0419DC2500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
55.2995
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10465860 250 18259702298307690505
106641 1 18130504253384813802
11132069 177 17704071797913260655
11401426 45 17988921171810012429
11543360 7 16226340299291247372
11796584 16 17530964678768046995
12107183 9 16302579125739108752
12236239 1 18113056026439008852
124424 183 18260265265641298127
13140716 1 18057884843185579066
13167823 11 16805322201624078242
13288520 33 16877662365944963351
13675066 3 18260261967032646278
13760787 19 17458067083827116014
13760787 5 18341332279263488268
13862211 1 18272646848833554902
14251731 8 17675922088434348607
14252887 29 17989218022590535158
14289901 80 14189574134945082575
15209294 21 16702030742084152267
15653759 3 17821729472450639901
16945 1 18201728357162613228
17834072 33 16153715340448265726
19026448 4 17240481450450980236
19784866 240 17386003902453526186
200 152 18333448737757843330
20279233 1 18334864913567703311
20645477 70 16153699878871974954
22182313 1 17915186719455451124
22854114 59 17275387594711228066
23175994 123 18408608063030845821
23402539 116 18202558475688564069
23536379 177 16515400755303732532
23557571 272 13254805650126247643
23559900 14 17313103098438939068
26918003 58 18186802482583974562
3472631 163 14189029838778459283
4072396 5 18340758252378413611
42 15 17022903449479772231
4214541 1 16877940529565030263
465052 167 18334584572014102258
474 4 16629950153070786186
4990 188 13767925710859506474
5104073 3 18199475540032685499
7495541 125 18041570259756601269
77492 1 16845301548896785207
77779 3 16805324404936805343
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
332.24
10.22
1.22
1.17
4.82
0.37
0.05
-1.99
1.22
-0.07
0.24
-0.39
-0.16
0.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
718.658
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
181.4
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
21
8
19
13
9
4
20
15
22
10
11
18
7
3
16
6
17
12
14
5
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.66
17 0.06
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.57
6 0.08
7 -0.15
8 0.08
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 2 donor
1 3 acceptor
6 4 6 7 8 9 10 rings
6 5 11 12 13 14 15 rings
17
0
0
0
0
0
0
0
1
3