53384795
1
2
3
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5
6
7
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9
10
11
12
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15
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17
18
19
20
21
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31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
16
8
8
7
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6
6
6
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
2
2
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19
19
20
20
20
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21
22
23
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24
24
26
26
27
17
21
25
51
25
6
7
8
17
22
13
14
19
28
30
20
29
31
11
12
17
12
15
16
18
32
33
34
15
35
16
36
37
38
25
39
40
42
43
44
41
45
46
22
23
24
26
47
27
48
27
49
50
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
9
11
17
12
34
10
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
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
2.2094
6.1736
5.6977
-4.794
1.1111
-3.4468
-5.5934
-5.3994
1.7034
-0.7816
3.0923
0.6222
-2.6856
-2.8754
-1.3531
-1.5429
1.6135
4.001
-5.3044
-5.8245
1.7682
1.1926
1.9206
0.7548
5.3583
1.4789
0.9033
-5.4684
-4.7554
-6.6598
-6.2955
3.5438
3.0309
0.7579
-3.0679
-3.4114
-0.7818
-1.11
4.1474
3.5636
-6.3171
-5.9372
-4.2636
-5.5198
-4.9856
-6.5366
2.3691
0.3036
1.5874
0.5656
7.0562
1.1432
-2.0789
-2.7881
-0.5061
0.8153
-0.9025
-0.9744
0.3687
-1.2927
-1.6861
-1.8628
-2.0989
-0.4464
-1.7505
-0.8383
-2.1423
0.177
-1.6069
-0.1436
-0.4301
2.5601
2.1833
3.9082
3.1932
-2.2257
4.8879
4.5372
-2.0463
1.2131
-0.8662
0.8396
-1.4567
-2.9464
-3.1754
0.2136
-2.1429
-0.4817
-2.8037
-0.5333
-2.0477
0.2257
-0.4738
-0.2127
0.915
-0.9149
-1.215
4.1893
2.9304
5.9373
5.3129
-2.4789
1.5713
-1.4287
0.6782
-0.1014
-0.7392
0.0276
-1.216
0.8831
0.4324
0.2825
0.6304
0.4169
1.1039
-0.9212
1.2313
-0.7937
0.2919
-0.5706
-2.4515
2.1003
0.6934
-0.5237
1.0557
-1.4076
-0.3546
0.1629
-1.0534
-1.4061
1.153
-0.9779
0.4579
1.5443
0.8024
0.5042
1.8744
-1.778
2.0848
-1.5405
-0.7314
-1.4737
2.8256
-3.2816
-2.7794
-2.2682
2.6071
1.8224
2.0037
-2.3602
0.424
-1.7352
-1.2758
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E965B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.8047
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.725
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
102385 1 17977108190796917450
10930396 42 18192684853715585922
10940486 97 18059009605195757342
11331351 85 17845665719938024673
11582403 64 15119270813723567072
11640471 11 17979632660871869897
12166972 35 18272647965746571907
12616971 3 18060426833113712219
12788726 201 18116710699979548714
13134695 92 18409452496566522230
13583140 156 17894340087010974851
13590594 115 18338239267150070073
13726171 33 14780098659154924047
14068700 675 17988641865501675201
14289585 56 18198042712735281383
14347329 18 16444172128935738727
14556957 393 18045812047321385894
14849402 71 18337404845240819073
14955137 171 18337969916671078114
15021287 119 18343028770371816195
15081414 286 18409166653534484752
15198563 99 18193849137338905876
15439362 3 18266177425405544248
16988056 13 18336532902334350892
16994733 274 15285365015931949390
17492 89 18196931295559016743
17980427 23 17775284962926672639
1813 80 18343028753081300566
18335252 114 18410847734394671765
20642791 105 17901658277570471202
21033648 29 17530954809729317711
21285901 2 17986685761940383854
21641784 216 17971493822827289598
22849341 161 18340217322737948681
23559900 14 18339635745780955035
23929065 36 18049137997007434906
24771293 8 18201710783016352898
283562 15 18118408341738009642
340366 18 18272082837817918679
4017518 198 17626105610164395108
4394409 98 17392226279695786684
4409770 3 17905319637888747662
474 4 18191576669862542523
5081480 168 18410017645279559349
5171179 24 18340752785038507460
5969126 39 18267302037491864374
6086070 43 18188473732275512115
9971528 1 18342731936217398138
9981440 41 17474942602948663576
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
537.8
12.14
5.29
1.69
8.82
7.89
0.19
-9.74
1.47
-8.71
0.84
1.88
0.29
0.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1131.921
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
304.2
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
2
17
20
12
16
9
3
7
15
4
22
14
6
21
10
18
8
13
5
11
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
35
1 -0.08
10 0.03
11 0.14
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.33
18 0.06
2 -0.65
21 0.04
22 0.23
23 -0.15
24 -0.15
25 0.66
26 -0.15
27 -0.15
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.84
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.5
6 0.1
7 0.37
8 0.37
9 -0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 25 anion
5 1 5 17 21 22 rings
6 21 22 23 24 26 27 rings
6 6 10 13 14 15 16 rings
27
0
0
0
1
1
0
0
1
1