54664511
1
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64
8
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1
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15
52
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8
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26
50
9
12
32
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15
33
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13
34
17
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18
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23
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51
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54
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55
30
56
57
31
58
59
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61
62
63
64
1
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2
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2
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8
5
12
9
32
2
1
9
8
11
15
33
1
1
10
5
11
13
34
1
1
11
9
17
10
35
2
1
27
24
55
29
31
58
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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64
-2.1972
-2.7578
1.963
0.9013
-1.7507
0.2593
1.9771
-1.6277
-0.7515
-0.4365
-0.0816
-0.8739
0.4508
-2.8097
-1.6018
-4.081
1.3894
-5.2948
-4.1436
1.4079
1.0568
-5.4433
-5.6978
2.1423
2.2647
3.382
3.0147
4.2232
4.3416
5.7073
5.0677
-2.5783
-0.0427
-0.4867
-0.5375
-0.5088
-1.5546
-2.3956
-0.9797
-4.1861
-4.1341
-3.2925
-5.1188
-6.1128
1.5748
-6.2567
-5.3713
-5.0642
-6.7409
1.4054
3.0162
-2.7297
3.7281
3.4728
2.5463
4.0827
3.8774
4.9346
5.8891
6.0937
6.2719
5.4571
5.9243
4.4708
2.791
-0.0319
2.4258
-2.7326
0.5708
-0.9959
2.6211
0.628
1.8826
0.8985
2.1396
-0.6462
-0.3008
0.1318
3.0815
-0.137
2.4005
0.0964
-1.6065
-0.6875
-2.0936
-2.1555
-1.294
-2.487
-1.7968
2.9174
-3.5915
1.6596
-3.47
1.9614
-2.1794
0.6695
1.6806
1.1147
3.0219
-0.5776
-1.506
3.2875
3.9759
0.5407
-1.7044
-2.1815
0.7787
0.5213
-0.1716
-2.0294
-3.2191
-1.6177
-1.3349
2.5839
-2.0464
3.5648
3.4819
3.5649
-4.5521
0.9954
1.1085
-4.3485
2.5938
2.4774
1.0324
-2.1079
-2.1504
-1.2921
3.0933
-2.2492
1.2461
2.1207
-0.2629
0.7122
-1.0736
1.1874
1.4224
-0.7869
0.0491
1.5947
-0.4894
-1.0293
1.8431
-0.2834
0.1603
-1.1843
0.1483
-1.3457
1.0789
-0.4305
-1.6542
0.1116
-1.0318
-1.2386
0.4222
-1.4192
0.5268
-1.5718
0.3339
1.7191
2.234
-1.8597
-0.4227
2.6266
1.5633
1.117
1.9515
0.5666
1.2391
-0.2362
-2.0218
-0.588
-2.2849
0.2941
-0.6757
-2.4879
-1.9806
-1.9122
-1.7754
3.3443
-0.3656
-2.1172
0.6157
-0.5585
-2.3017
0.7652
-2.4464
-0.6872
-1.6985
-0.6862
1.0166
0.5605
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D3F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.5208
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107951 10 17024310945350293600
11045515 52 17971749974059436254
11135609 187 18335140951153156372
11421498 54 18059305360927514513
11513181 2 17984723125295076094
11578080 2 17532110348541241053
12293681 25 17604726597828973891
12597179 24 17969220225421586602
12788726 201 17917439704806495561
133893 2 18261126140243822568
13540713 5 18270132196863280584
13911987 19 18044956798341042148
14068700 675 18270102518760772947
14784336 7 18271529788254542776
1813 80 18130220441787885535
18365409 1 17411608105382021313
19026451 147 18410288078217442846
19319366 153 18125154089653828495
20600515 1 17618740753914114257
20691752 17 18116174207013926124
21344244 246 18334011735436336350
23419403 2 17751105615795018235
23559900 14 18266440067366984027
25147074 1 18199761266668601841
266924 1 18343311340201411017
3298306 158 18189338046997991358
3383291 50 18269562801076181166
3504750 166 17181638586674820282
44802255 64 17317625514914412508
469060 322 17901095327289950754
484989 97 18046359792595284318
5265222 85 17610915860503804180
57527295 17 18342738559573712181
59755656 215 18336545044179886261
6669772 16 17983283018238873496
7471813 234 18341045220676383183
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
599.55
10.43
4.52
2.05
4.31
0.44
0.73
4.48
-5.74
-5.41
1.58
0.85
-1.1
-3.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1275.43
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
332
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
19
13
9
22
21
23
17
18
3
20
15
11
16
14
8
12
5
7
10
4
6
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 0.57
15 0.28
16 0.06
17 0.57
2 -0.57
20 -0.15
21 0.62
24 0.01
25 -0.15
26 0.3
27 -0.15
29 -0.29
3 -0.57
31 0.14
4 -0.57
45 0.15
5 -0.66
50 0.37
51 0.15
52 0.4
55 0.15
58 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 31 hydrophobe
1 4 acceptor
1 7 donor
5 16 18 19 22 23 rings
6 6 13 20 21 24 25 rings
8 5 6 8 9 10 11 12 13 rings
31
4
4
0
1
1
0
0
1
2