67910810
1
2
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46
8
8
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8
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6
6
6
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6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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22
22
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23
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24
24
11
18
22
19
23
20
24
7
8
11
9
10
13
10
27
28
9
25
26
29
30
31
32
12
14
33
21
15
34
16
17
19
35
18
36
20
20
37
38
39
40
41
42
43
44
45
46
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
3
1
1
2
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
12
11
33
14
15
34
3
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
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46
-2.0597
4.645
3.6626
5.435
-3.2391
-5.5015
-4.5443
-3.313
-4.2277
-5.4545
-2.0809
-0.7839
-6.6347
0.2562
1.6121
2.0064
2.5019
3.7858
3.2903
4.18
-7.5697
4.1629
4.2628
5.6079
-3.71
-2.3353
-4.4356
-4.9847
-4.3763
-3.7519
-5.0764
-6.4562
-0.7062
0.13
1.3494
2.1438
-8.3993
4.9761
3.3229
3.9282
4.5098
5.1843
3.5654
6.6581
4.9906
5.3567
-1.7016
-1.9675
2.506
0.6668
-0.043
0.3902
-0.5596
1.1677
0.9486
-0.8049
-0.6867
-0.1129
0.5356
-0.9409
-0.5196
0.808
-1.4486
-1.0503
1.2065
0.2773
0.6555
-3.3029
2.8523
1.124
1.9662
1.4883
-1.4823
0.194
1.9049
0.2589
-1.6461
-1.0711
0.9571
-2.0134
1.5567
-2.4672
0.7618
-3.8953
-3.3594
-3.7498
3.9172
2.2826
2.6723
1.3961
2.0081
0.3323
2.0935
-1.0062
0.3929
-0.6772
0.9692
-0.6382
1.3915
0.1369
-1.069
0.192
1.3951
0.9852
-1.5385
0.8247
0.4306
0.5974
-0.1085
-0.4809
0.2252
-0.3139
-2.2812
-1.1433
1.6396
-2.0167
0.7753
-0.2232
1.9701
2.0559
-1.5843
-1.7773
-0.402
0.5491
0.8575
0.9568
1.031
-0.2183
-2.9403
-1.5758
-1.8441
-0.1712
1.6167
1.7955
2.4639
-2.1527
-2.2048
-2.7297
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
040C3C9A00000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
91.6453
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.531
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10378564 45 18261671471977547614
10670039 82 16806170925811036855
11128504 68 17060341863524120921
12236239 1 16343431647756643384
12403259 415 17967822634921842523
12616971 3 17489318455694746115
12730499 353 18341059605049196394
12838862 33 18342460379443780620
13668630 136 16486978388083763741
15003188 100 18334853939768000061
15183329 4 17988924461950081573
15238133 3 14851894659582394782
15348495 7 9295280643204793797
15475509 84 12396560928465109062
17349148 13 16630533899082157526
1813 80 15052010182753511457
20645477 70 18270694077797275386
21033648 29 17967532406548652849
21065201 7 17531258287043115370
22061861 79 18341895169282559087
221357 26 18412542081148877613
22289505 5 18335146388744750596
22393880 68 18187083944998128203
23081809 10 17846504686376271075
23522609 53 15265678359004862003
23557571 272 17895486928259909147
23559900 14 18187653491656890386
23569914 152 17401747646279862911
2748736 6 16298650708817334461
29717793 49 17989204811587377135
3004659 81 16487535844863521453
341906 21 17022619792860116057
3472631 163 17022906773863353591
34797466 226 17968109645895028527
351380 3 15339116849447551053
4015057 19 18343591732577091635
44249763 50 18115289207595924285
5281201 14 18339651057243893344
59682541 52 18341891866136022183
7471813 234 17489311833034433104
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
460.47
17.94
2.43
1.87
20.95
0.38
-0.33
-3.49
-11.45
-5.23
0.08
1.55
-0.12
2.71
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
950.628
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
263.6
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
3
12
19
10
20
24
17
22
7
13
25
14
16
5
18
2
23
15
6
11
8
21
1
4
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.57
10 0.37
11 0.62
12 -0.14
13 0.06
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.18
22 0.28
23 0.28
24 0.28
3 -0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.18
4 -0.36
5 -0.66
6 -0.8
7 0.3
8 0.3
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
6 15 16 17 18 19 20 rings
6 5 6 7 8 9 10 rings
24
0
0
0
1
0
1
0
1
1