69736976
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21
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48
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32
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37
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25
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46
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6
7
9
8
26
2
1
10
4
12
8
33
2
1
2
5
10
1
2
3
4
5
6
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48
-4.0751
2.523
4.7536
2.6316
-5.5078
4.7951
5.6763
4.5947
3.5099
4.0711
3.5034
4.5695
1.9737
0.4903
-0.2706
-0.1418
-1.6634
-1.5347
-2.2954
-4.3812
-5.043
-3.9388
-5.2625
-4.158
-4.8198
5.219
5.985
6.5872
3.933
5.5695
3.5677
2.6139
4.4593
2.6051
3.5159
5.5425
3.9114
2.0986
0.2033
0.4116
-2.24
-2.0055
-3.4278
-5.7772
-3.8152
-4.9909
-5.9799
-5.3515
-1.6627
-2.8706
1.3557
-0.7254
0.3905
1.7204
1.8104
0.2401
2.3774
-0.61
2.0896
-0.1069
-1.8634
-1.8144
-2.5881
-0.9947
-2.5418
-0.9483
-1.7218
0.0664
0.8865
0.5905
2.2308
1.9348
2.7549
2.2643
2.8454
1.2043
0.155
-0.1609
3.4618
2.0238
-1.6274
1.556
3.038
-0.5741
-0.4534
0.0949
-3.2293
-0.4023
-3.1504
-0.3122
-0.0275
2.8819
2.3427
3.8014
1.0052
-0.5791
0.18
-0.5122
-1.154
0.3605
2.0026
1.1386
-0.0979
1.5093
0.6358
0.3385
-0.8681
-1.0324
-0.0735
-0.0113
-0.8879
0.9238
-0.8296
0.982
0.1053
-0.1507
0.763
-1.3653
0.4621
-1.6661
-0.7524
1.9889
-0.2921
-0.0345
2.38
1.8175
0.7935
1.1519
0.4784
-1.1968
-1.4191
-1.237
-1.8395
0.621
-1.6264
1.6464
-1.522
1.7276
-2.0997
1.1642
-2.6125
-0.987
2.6521
2.2441
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04281A1000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
81.3932
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.596
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18130509742590303922
105312 117 18060418044861531943
10763959 59 18409453549144889062
10904742 38 17315332758329542037
10928967 22 7781503858926294353
11070050 100 16805324362330284426
11101153 10 18266175214087802039
11595378 159 16298379137138655981
11796584 16 10951776248297551943
12422481 6 17968083193059700948
12596602 18 14851607708290578325
12633257 1 16153705492035482278
12760667 363 8790889579572400201
12769317 202 18342168951835478282
12969540 114 17203607120432191278
12978246 48 18334296482977945837
13103583 49 11819554754196067671
13544653 18 9295285058325880131
14251764 38 18262518211826708012
14848178 5 9871745793275140237
14848178 96 18340763762868686889
14950920 106 16370995291663035057
15163728 17 18272658930529157431
15183329 4 18342174487932590144
17868525 174 18044925784709206050
17959699 21 18411699889496036834
18393751 57 18334022671066715443
19246450 95 17536554501900334010
193927 3 9007060183795159482
20691028 202 18270966718258367305
20715895 44 18268702831620129560
21033648 29 17968100776840238281
21302155 148 18334576845425920213
21315764 119 13038917586127131857
21388113 180 18340483473572631404
21968339 14 15625928881696426954
22849339 104 14907595919257678205
23227448 37 18339920531960958703
23559900 14 18129097831958386066
2838139 119 18412255116992550479
3680242 22 18261105236769738656
4144715 1 18260272953596647314
5104073 3 18186800257902146891
57724786 102 18128826231358798259
7237137 82 17917138520547241071
7970288 3 9438033545328376976
8863177 126 8862939489913835708
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
497.53
15.12
3.5
1.42
0.63
0.07
-0.1
-12.02
-1.29
-0.79
0.81
-0.56
-0.4
0.63
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1063.35
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
277.1
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
24
40
14
22
64
51
59
52
37
54
18
67
6
16
27
53
63
3
62
41
9
44
8
60
39
21
7
5
43
55
58
34
11
38
19
29
61
2
57
10
36
49
50
12
26
4
47
23
56
15
66
35
46
30
13
25
28
20
45
17
48
42
65
31
33
32
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
33
1 -0.2
10 0.3
11 0.27
12 0.27
13 0.54
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.57
20 0.1
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.81
38 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.4
48 0.4
5 -0.9
7 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 cation
1 4 donor
1 5 cation
1 5 donor
6 14 15 16 17 18 19 rings
6 20 21 22 23 24 25 rings
8 3 6 7 8 9 10 11 12 rings
25
2
2
0
0
0
0
0
1
2