64962591
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14
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9
24
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1
6
4
7
9
21
3
1
8
5
10
11
23
3
1
2
5
10
1
2
3
4
5
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-1.2487
2.2814
0.2775
-0.0413
2.5068
0.6076
0.9228
2.2351
1.8524
0.7266
2.966
-0.3492
1.9572
-1.4794
2.5168
-2.1273
-2.2206
-3.5163
-3.6096
-4.2576
-0.0594
1.3447
2.5859
3.3737
2.7944
4.047
2.9444
2.0908
1.6444
-0.109
-1.0327
-0.8798
2.7132
3.0722
1.4541
-1.7352
-4.0366
-4.1869
-5.3391
-0.1302
-1.7329
2.0932
0.0892
0.2442
-1.1961
-2.0483
0.9581
-0.9234
1.1469
2.2951
-2.6891
-3.1206
0.195
3.1897
0.1089
0.3902
0.2179
0.4991
0.413
-1.7707
-1.4346
0.3422
0.4388
2.8115
2.1289
-2.6936
-3.8005
-3.7306
-3.3773
-1.9441
-3.2615
2.7385
4.1334
3.4419
0.4538
0.1531
0.6495
0.4975
-2.6344
-1.8051
1.3531
0.1709
-0.6609
-0.1568
1.0687
0.5688
-0.9845
0.7037
0.5854
1.6226
0.7292
0.0659
-0.5557
-1.1662
1.2314
-1.2331
1.1647
-0.0676
-0.8107
1.8728
1.4031
-1.1535
1.5373
0.5027
0.5263
1.5789
-0.1252
2.4409
2.0326
0.8543
-1.5332
-0.5198
-0.5022
2.2019
-2.1854
2.0722
-0.1194
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF401F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
83.1512
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.521
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 17972353718013447763
10165383 225 17969529097836325725
10980938 120 18060136544162476873
11578080 2 17896873253604073933
12326174 3 18340753867332738514
12788726 201 16677792832888910059
13009979 54 16701189568639701655
13134695 92 17900239932433309746
13149001 5 18193869052733102102
14787075 74 17981325904794887979
14817 1 10945061303301020758
15309172 13 18116143549073162833
15852999 172 18267862972609602288
16945 1 18335424530077623290
1813 80 17913206460480849014
18186145 218 18409735087955317252
19765921 60 18270669999740674009
20361792 2 18055340341319217895
20600515 1 17339828678240204264
20645477 70 18272366447935979461
21524375 3 18197768010985168976
22112679 90 17631712890602956643
22182313 1 17767994256548627556
2255824 54 18413109433221906526
22907989 373 17257091996008432564
23419403 2 17693144915971174070
23557571 272 16732980904085720477
23559900 14 15936966327983549979
23598291 2 17917430887449847889
238 59 18268698571323801621
25 1 18271247234781942240
2748010 2 17911538793609882432
298252 57 17417534742709239140
3286 77 18115585920784570867
34934 24 17917704699872749209
4340502 62 18335700594134201355
474 4 18340483473335033656
495365 180 17824241745109382423
5845 1 12912332938108442284
633830 44 18341342153583380913
77492 1 17774995774499804793
81228 2 16388705937374482810
9981440 41 16406441609866055632
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
391.76
5.57
3.08
1.86
4.37
0.92
-0.94
-2.5
-0.22
-3.79
1.04
0.63
0.28
0.33
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
811.636
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
223.7
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
38
30
12
31
40
14
9
26
35
28
7
34
44
41
22
33
32
10
4
45
6
18
42
8
23
19
29
5
3
24
36
43
47
11
46
17
2
39
15
16
48
37
21
20
13
25
27
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
14 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 12 13 hydrophobe
6 14 16 17 18 19 20 rings
6 4 5 6 8 9 10 rings
20
2
0
2
0
0
0
0
1
6