53347948
1
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47
8
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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25
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26
12
20
12
13
38
16
21
20
22
43
7
8
12
27
9
30
31
10
28
29
11
32
33
11
34
35
36
37
14
15
16
17
18
39
20
19
40
19
41
42
22
23
24
25
44
26
45
26
46
47
2
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
2
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
21
22
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47
-3.4276
2.8791
-1.194
1.5209
3.2783
-2.9687
-3.0721
-4.2891
-3.5652
-4.7777
-4.8811
-2.5757
-0.4529
0.9416
-1.138
1.6999
1.6513
-0.4284
0.9662
2.6692
2.1998
3.067
1.9978
3.7273
2.6544
3.5177
-2.2035
-5.0673
-4.1703
-2.0966
-3.7556
-3.6946
-2.8053
-4.087
-5.7551
-5.1688
-5.6752
-0.6387
-2.2134
2.7379
-0.9604
1.5186
3.9261
1.3247
4.4036
2.4909
4.0273
1.6636
1.7582
0.9333
-0.1518
-0.4529
-0.6206
-1.3898
-0.6494
-2.8175
-2.0788
-2.8458
0.7965
2.1142
2.0961
3.308
0.8463
3.2719
4.484
4.4658
0.7681
-1.3581
-1.5282
-2.4289
-2.7401
-3.6444
-3.7996
-1.0942
-0.0961
-0.149
-1.4171
-0.872
-3.3167
-3.3837
-2.6009
-2.0626
-3.884
-2.4069
0.095
3.4091
3.2739
5.4143
5.3809
-0.5714
-2.3236
-2.8674
-4.4704
-4.7458
-0.0805
1.8697
0.0399
-0.7959
1.3671
0.3686
-0.9495
1.1399
-0.7285
1.3597
0.0443
0.0839
-0.2025
-0.2205
-0.4285
0.015
-0.4645
-0.6726
-0.6906
1.1837
-0.5784
0.5006
-1.4552
0.7133
-1.2511
-0.1673
0.9987
0.598
2.1088
-1.4507
-1.6353
-1.6954
-0.1758
2.0334
1.8548
0.2444
-0.5722
0.1916
-0.4314
-0.4915
-0.8492
-0.8828
2.1405
-2.3026
1.5541
-1.9372
-0.0102
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E066C00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
72.8835
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.703
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107951 10 16164722258863697113
10940486 97 17613455346048804470
12107183 9 18268168504410236537
12156800 1 14435392842946833689
12293681 25 18191279659799595309
12553582 1 18410579512943283423
12712778 12 17398374344332058946
12788726 201 17973466316021530102
12990986 174 18192714436506171530
13140716 1 18340487759965200009
13402501 40 17623283875381805151
13785724 45 18267889232425129051
138480 1 18410016571611497031
14251757 5 17763479313458999870
14844126 61 17901946335851124434
14863182 85 18192716867631487628
15250474 111 17839178859945398119
15422964 175 18410569582968566237
15927050 60 17256249774987853900
16719943 64 16896521983817091670
17974551 9 17058646244700531641
19611394 137 17695045723438966634
1979834 28 18270397329578789403
20028762 73 17839465831836020174
20739085 24 18340481296139685130
20775530 9 18341333314250652443
21133410 52 17981588675406101590
21133410 58 18265316461443332863
21133410 62 16535647497579537527
21421861 104 18194416695670688385
2255824 54 17977672227276181589
22849339 104 17546464279562885198
23559900 14 18411699919913936813
44317340 157 10014486511288708059
5265222 85 16969157934509564902
5309563 4 18410011061142413679
57527306 92 15337997653884522872
613672 6 18336809927846170623
6287921 2 18200602517602096975
7097593 13 18343029925622696153
9709674 26 17980748355994562908
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
508.39
8.52
6.5
1.28
8.7
3.71
-0.24
-10.32
-2.45
-2.96
2.12
-0.44
-0.41
0.82
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1110.373
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
271.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
2
23
1
33
44
10
6
41
14
18
24
5
37
39
29
32
20
47
9
17
13
8
45
11
12
42
35
30
16
31
28
22
43
7
21
34
40
19
4
3
36
25
27
15
26
38
46
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.57
12 0.57
13 0.12
14 0.09
15 -0.15
16 0.36
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.18
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.55
38 0.37
39 0.15
4 -0.63
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.55
6 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 13 14 15 17 18 19 rings
6 21 22 23 24 25 26 rings
6 4 5 16 20 21 22 rings
6 6 7 8 9 10 11 rings
26
0
0
0
0
0
0
0
1
18