4251431
1
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28
16
16
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
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1
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13
16
9
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11
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27
1
1
1
1
2
2
1
1
2
1
1
1
1
2
2
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
2
5
10
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28
-1.0171
-4.0526
1.9189
1.6586
-7.3224
-6.9598
1.277
-0.9216
-2.2672
3.4884
3.4112
2.1284
2.0003
4.6997
4.5408
-0.1542
5.8579
5.7791
-2.4555
-5.0803
-6.5299
4.7606
4.4805
6.8326
6.694
-4.8683
-4.8837
-8.2669
-1.2968
-1.0663
2.4055
-2.2469
0.98
-1.0175
0.1079
1.2608
0.9374
0.675
-0.7018
1.2059
-1.0781
1.3377
-1.4951
0.1876
0.5568
-0.8478
-0.3634
0.4252
0.0337
2.4184
-2.5758
1.0372
-1.4336
1.0441
0.9936
0.7152
-0.0518
-0.0347
0.0737
-0.0643
-0.5417
0.4798
0.0083
0.0691
0.0565
0.0308
-0.041
0.0561
-0.0493
0.0592
-0.0839
0.0169
0.0156
-0.0552
-0.0046
0.038
0.0225
0.1126
-0.1374
0.0362
-0.0877
-0.8395
0.9517
-0.5394
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0040DF2700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
50.5206
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.822
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 18051131394546646054
11089746 13 17346314921308953481
11719270 70 18341327820993008802
12107183 9 17622452636602691483
12236239 1 17989488524389768007
12516196 113 18131068247115469169
12838862 33 18340469141456259424
13167372 99 18272375231002025841
13533116 47 13901641692258807604
14170010 4 18410572907468458032
14341114 176 18410859866785732503
14933364 13 18334859416225621253
15183329 4 18410008806933079137
15196674 1 18411418457537544758
200 152 18202844353096378219
20645477 70 18341614772031591790
21236236 1 18270683070096795737
21267235 1 18341055134093814142
21792934 111 18341319016847609560
221357 26 18412262813806280780
23402539 116 18201433709827258359
23536379 177 18411700985150215931
23559900 14 18339355370547714425
29717793 49 17775289352557147348
3004659 81 18333732407942805720
335352 9 18411420622575569750
34797466 226 16415482671043572192
350125 39 18411699889490885325
3545911 37 18411136943705356565
4073 2 18041001803381261715
4340502 62 16877660158258219666
4463277 17 18410855464908406303
5104073 3 18340485578243159648
542803 24 14056717946311991079
59755656 215 18335139761014282807
59755656 520 17385438843581803899
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
401.45
17.05
1.79
0.62
23.53
0.05
0
0.33
0.2
-1.2
0.01
0.11
-0.02
0.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
856.246
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
224.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
38
24
32
33
5
43
18
39
42
2
41
3
30
23
11
22
27
10
13
29
19
20
12
26
35
14
28
31
9
16
34
6
17
25
7
8
15
40
36
4
37
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
26
1 -0.08
10 0.09
11 0.09
12 0.54
13 0.54
14 -0.15
15 -0.15
16 0.44
17 -0.15
18 -0.15
19 0.43
2 -0.29
20 0.29
21 0.66
22 0.15
23 0.15
24 0.15
25 0.15
28 0.5
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 -0.18
8 -0.34
9 -0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
3 5 6 21 anion
5 1 8 9 16 19 rings
5 7 10 11 12 13 rings
6 10 11 14 15 17 18 rings
21
0
0
0
0
0
0
0
1
1