60192593
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10
5
14
11
34
2
1
11
10
13
16
35
1
1
12
5
13
15
36
1
1
13
11
17
12
37
2
1
2
5
10
1
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2.1485
-1.9899
2.6873
0.2767
1.862
0.375
4.1657
-2.2866
-5.7223
1.8896
0.7812
0.4559
-0.0674
1.4965
-0.1064
1.3765
-1.5403
2.8907
-1.049
-0.114
5.3501
6.5691
5.7572
-1.5945
-1.1777
7.0478
6.5622
-3.7316
-4.2669
-6.283
-6.2858
-7.7371
-7.7394
2.8639
0.2241
0.3342
0.137
1.2529
2.3474
2.0232
0.5825
-1.434
5.1657
4.2836
-1.8104
7.3524
4.9081
6.4068
6.3555
-2.3643
2.5144
-1.5855
8.1361
6.6101
5.9303
7.3967
-4.086
-4.0507
-3.9013
-3.8635
-5.8041
-6.2085
-5.8048
-6.2003
-8.1395
-8.3645
-8.3649
-8.132
3.5064
1.9289
-0.4665
-2.578
0.472
-1.1409
0.1697
1.531
0.1151
0.8745
1.9534
0.4098
1.7328
-0.3761
-0.8194
3.3615
1.7383
0.0247
-1.5814
-2.239
-0.2432
0.5691
-1.669
-2.7166
-3.0445
-0.0932
-1.5417
1.5133
0.1091
0.6003
-1.223
0.1594
-1.0367
1.2403
1.8203
0.3513
2.5369
-0.1269
-1.0696
3.5364
4.1154
-1.36
-0.1445
0.5
1.3916
0.4801
-2.3505
-2.0713
1.6333
-3.2956
4.4072
-3.8956
-0.0318
0.4075
-1.7599
-2.2503
2.2121
1.8905
-0.5273
-0.3173
-1.9548
1.6868
0.1308
-1.5759
-1.9347
-0.8164
0.9588
-0.1042
-2.2153
-1.1457
2.4036
-2.9869
0.4706
-1.1459
0.7587
1.1287
0.9062
-0.9318
-1.0214
0.8345
0.2542
-1.7298
0.1337
-1.0386
-0.0187
1.2895
0.7121
-1.8702
1.4702
1.0522
1.1176
0.0209
-1.2057
-0.2369
-0.1746
1.1397
0.9013
-0.3545
1.0824
-0.2736
0.6736
-1.2604
-1.9563
1.9216
0.9757
-2.7695
-1.7639
-0.1721
-1.0462
1.7014
2.5453
-0.1907
2.015
1.815
1.0039
1.9048
0.9105
0.5187
-2.2094
-1.738
-0.3377
-1.1084
-1.0432
-0.1911
0.3745
2.1176
1.7182
-0.0261
0.4209
-0.4603
-1.2238
2.115
0.1921
1.547
0.1374
-1.26
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396775100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
74.3322
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11135609 99 17458917053713164843
11578080 2 17272269508979579104
12035758 1 17988916761052841850
12422481 6 18342737459360782647
13383668 362 18123180474819521696
14068700 675 15647052664354909253
14117953 113 18408882911463693861
14178342 30 18197788691516885353
14863182 85 18059866056170655781
14955137 171 18335141994661092384
15183329 4 13767923512221678273
15849732 13 18408039615244680162
16994733 274 13901913293269839083
18681886 176 18409443700537200353
21304304 249 18411420609495508187
22149856 69 17773341057599828363
22224240 67 17489581273285822603
22956985 138 18051417262341431839
23569917 315 18271531970193504911
23622692 88 18335138708768095482
3009799 131 11530486618512985856
4340502 62 16989126443694985039
563151 248 16988836185779076229
9896288 288 17702109054147887841
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
630.74
17.19
3.11
1.92
10.35
0.52
0.74
-3.85
-7.21
-0.26
2.06
-1.07
-0.37
-0.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1344.447
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
349.3
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
14
17
15
13
9
10
20
18
21
4
7
5
12
8
11
6
19
2
3
16
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.68
10 0.3
12 0.44
13 0.06
14 0.3
15 -0.03
16 0.28
17 0.57
18 0.69
19 -0.15
2 -0.57
20 0.62
21 0.3
24 -0.15
25 -0.14
28 0.3
29 0.27
3 -0.57
30 0.27
31 0.27
4 -0.57
42 0.15
44 0.37
45 0.37
5 -0.66
50 0.15
51 0.4
52 0.15
6 -0.47
7 -0.73
8 -0.73
9 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
1 9 cation
5 21 22 23 26 27 rings
5 9 30 31 32 33 rings
6 6 15 19 20 24 25 rings
8 5 6 10 11 12 13 14 15 rings
33
4
4
0
0
0
0
0
1
4