4494454
1
2
3
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6
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10
11
12
13
14
15
16
17
18
19
20
21
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25
26
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31
32
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34
8
8
6
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6
6
6
6
6
6
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6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
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5
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11
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12
12
13
13
14
14
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17
18
18
18
4
15
15
4
6
10
7
6
8
12
19
8
20
21
13
14
15
22
23
24
16
17
18
25
26
27
16
28
17
29
30
31
32
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34
1
1
2
2
1
1
1
2
1
1
1
2
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
5
10
1
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-0.2885
-0.0338
-2.3681
-1.6718
-4.3977
-3.7484
-2.2863
-3.6667
1.8806
-1.6893
4.6163
-5.8734
2.7796
2.3493
0.4541
4.1476
3.7172
6.0791
-4.3213
-1.7177
-4.1603
-1.1159
-1.0146
-2.409
-6.3703
-6.3023
-6.1028
2.4308
1.6742
4.8381
4.0705
6.3508
6.6644
6.3663
-0.1688
0.9609
-1.0367
-0.0481
0.2214
-0.9004
1.0706
1.207
0.2278
-2.2431
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0.3675
1.1771
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0.3911
1.0209
-1.0337
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-1.6649
1.8377
2.0866
-1.9757
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-3.0195
-0.6084
0.9647
0.8561
2.0462
-1.6403
1.7685
-1.8999
-1.3105
0.1789
0.2425
0.5811
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0.424
0.1325
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0.9434
0.7956
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0.2238
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0.4854
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0.7095
0.4621
-0.9028
1.4598
1.2002
-1.6876
-0.0542
-1.0755
-0.0015
0.7866
-0.9774
-1.2621
0.8648
-0.8675
1.2628
0.5276
-0.3576
1.3956
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0044947600000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
58.3421
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 16559032692313938186
11089746 13 18343294877275059396
11315181 36 18342459261691870056
12107183 9 17691125933475707096
12236239 1 18335421279093322355
12251169 10 18411419509893904332
12500047 106 18060697299202954678
12670546 56 18412260636083794936
13167823 11 18410012160643251586
13533116 47 17560520590884242118
13675066 3 17458067079384390861
13760787 5 17530968012205487164
14386348 63 15791732996774818808
15375358 24 17060625507358855214
15527383 91 17967814951093584868
17834072 33 18411419539974603516
17834076 25 18060137639336627515
1813 80 17531538581272883230
18186145 218 15213297577591432308
19050596 39 18408886261079066496
19141452 34 18334293192737266550
19489759 90 17632577141091571049
200 152 18334572447342219236
20279233 1 16200437982952632318
20645477 70 17385716959698630826
21267235 1 18334584537580225026
23175994 123 16008753511149404557
23402539 116 17988918981756642613
23503953 91 18411693318591323026
23557571 272 17131840832482575584
23559900 14 17988636441184866072
26918003 58 17240205434572901192
2838139 119 17749657495184949813
29717793 49 18272092682314782444
300161 21 18412257354971088032
34797466 226 17346046674721205708
351380 180 17346877849249545937
3545911 37 18344148081334355882
4214541 1 18412262848002170537
474 4 17824831276399744540
5104073 3 18337393858545560968
542803 24 18411703188009600176
559249 180 18410569595822085863
573450 72 18342735221545535115
59755656 215 18059864918115560214
59755656 520 13398626147716947069
67856867 119 18268425914010473376
69090 78 18410856555645626099
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
358.69
12.32
1.46
0.97
3.41
0.5
0.08
-0.86
-1.47
-0.6
0.18
0.1
-0.11
-1.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
770.023
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
197.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
28
15
9
27
7
4
26
25
1
18
8
11
30
10
29
3
14
20
5
16
6
19
13
12
17
22
23
21
24
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
25
1 -0.23
10 0.14
11 -0.14
12 0.14
13 -0.15
14 -0.15
15 0.63
16 -0.15
17 -0.15
18 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
4 0.08
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 2 acceptor
6 3 4 5 6 7 8 rings
6 9 11 13 14 16 17 rings
18
0
0
0
0
0
0
0
1
1