4843477
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56
8
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1
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31
22
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51
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29
52
24
31
54
10
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15
32
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40
17
41
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42
17
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43
44
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28
47
48
23
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27
49
27
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53
31
55
56
2
1
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2
2
2
1
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2
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2
1
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2
1
1
1
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
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54
55
56
-3.4987
-3.8862
5.4435
-4.7966
-1.7537
3.1218
4.4722
-0.9296
2.3414
0.9254
3.3934
2.525
2.8059
0.6169
-0.0905
-1.7235
-0.7076
-1.415
-3.1413
-4.0993
-5.1871
2.3356
3.1626
0.4591
0.9778
2.6755
1.2983
-4.6231
4.4759
-3.2763
-1.902
3.1995
3.3975
4.4079
1.9282
2.2191
3.5711
2.7027
3.8561
2.2176
1.3669
0.1214
-0.9295
-2.1872
-3.5356
-4.564
-5.854
-5.8058
0.4028
3.3198
2.7735
5.2773
0.8768
-1.2311
-3.2074
-3.8745
1.495
-1.3874
-1.4707
-1.547
-2.4817
-1.7987
-1.5696
-2.327
3.073
2.7034
2.5568
4.622
2.5081
1.9451
3.1153
2.0105
1.5986
2.7688
1.6401
1.459
0.4196
-1.8891
-1.7489
-2.131
-2.0817
-1.7939
-1.9886
-0.9458
-1.5967
-2.6717
-2.4857
2.9569
1.4624
2.8667
5.0842
5.0754
4.8947
1.4175
2.752
2.9164
1.596
3.7087
1.0014
3.1169
1.1532
2.4292
0.3198
0.7369
-2.1804
-1.6835
-1.866
-1.4414
-2.0289
-2.3457
-3.1384
-3.3437
-1.8678
0.929
-1.9616
-1.1846
-1.0597
-1.6149
0.1985
1.1377
0.4046
0.1181
-0.6327
0.4454
1.7827
-1.0113
0.9807
-0.4157
-1.2781
0.7137
-0.7011
0.4695
0.1973
-0.4661
0.6444
0.9491
-0.3486
1.931
2.076
-0.1334
-1.2249
0.7643
0.1586
-1.6347
-0.689
-0.3543
1.2393
-0.5049
0.6272
1.8105
1.9805
2.6117
-1.7124
1.8653
-2.1586
1.3938
1.3578
0.6764
1.0608
-0.6506
-1.2558
2.7948
-2.5632
0.799
3.0782
2.1094
1.7523
0.1384
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0049E7D500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
96.2299
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.983
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10032420 55 17677328303645018585
10864689 126 18050846615663333972
1100329 8 18338238154932784305
11513181 2 18056758947331475030
12422481 6 18194377087350410160
12553582 1 18051407375368303817
12788726 201 18121502340896989288
13122387 1 18049716317820574713
14117953 113 17325195235284321805
14647877 51 18339365266046667712
14787075 74 18261404295236862726
15160630 1 18121250741845723801
15297060 5 17912371922143030155
16067689 134 17765153861574884333
16067689 302 18123187077340088239
17093844 170 18119530096642702208
17492 54 18042974163874095260
19319366 153 17604996913990390083
20028762 73 17188409907363676951
20642791 35 18408887347378946171
20764821 26 18408321094548026296
20905425 154 18265337385567975607
23559900 14 18411979161207609861
238918 7 17833833050962565136
3027735 51 17978510063720940633
3052486 1 18187355494552889482
3298306 158 18193831772195322405
338550 245 18188489198062166388
392239 28 18337947879525652744
463206 1 18336555949176216665
469060 322 16660940914512532575
5047190 48 17112696449621482516
508706 21 18186795898847359757
5171179 24 18341333387486129236
57527358 35 15403081062562381994
57527585 103 17026289018409069043
6823239 73 18410849949885640056
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
593.68
9.44
5.51
1.68
4.03
3.42
-0.04
-3.34
2.44
-3.1
-1.04
-1.15
-0.5
1.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1268.05
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
327.8
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
2
62
7
22
26
9
55
68
40
11
6
3
19
34
46
32
14
64
42
67
35
41
30
5
10
65
13
58
21
24
61
15
39
8
57
66
27
53
18
28
31
60
4
52
12
38
45
49
54
48
63
20
56
36
47
37
25
33
23
29
50
43
17
59
16
51
44
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
38
1 -0.57
10 -0.14
14 -0.15
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 0.42
2 -0.43
20 0.06
21 0.06
22 0.12
23 0.12
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 0.66
29 0.69
3 -0.57
30 0.34
31 0.57
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
49 0.15
5 -0.57
50 0.15
51 0.37
52 0.37
53 0.15
54 0.37
6 -0.55
7 -0.55
8 -0.55
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
4 9 11 12 13 hydrophobe
5 6 7 22 23 29 rings
6 10 14 15 16 17 18 rings
6 22 23 24 25 26 27 rings
31
0
0
0
0
0
0
0
1
12