60193997
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14
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-1
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1
9
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13
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34
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10
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-1.6665
-4.1441
-4.475
-4.0701
3.8572
-2.5269
4.231
1.8151
-1.9824
-0.5058
-1.4831
-0.2181
-2.3686
-4.1733
0.5277
1.0767
2.0542
-3.7846
3.6098
5.646
6.4615
4.3836
5.8669
-3.8574
-3.1209
-5.5691
3.4621
0.3398
-0.4351
0.9339
-0.6159
0.7533
-0.0218
-2.3648
-1.6953
-1.3373
-1.7299
-2.1929
1.3098
-3.8914
-4.5458
2.5646
3.632
5.7023
6.0286
6.4737
7.4997
3.9593
4.28
5.9869
6.4137
-3.7858
-2.9358
-5.6376
-5.8175
-6.344
-3.2166
-3.3376
-4.6612
-2.0667
-0.8919
1.5383
-4.9711
1.2152
-0.1531
5.5701
-1.5259
-2.187
1.9327
-0.893
-1.2024
-1.5116
0.5744
0.1805
0.0165
-2.0734
-1.2881
0.8084
-2.7916
0.9174
-1.6864
-0.7139
1.3513
-1.6977
-1.9006
-1.1382
-0.9382
-1.3081
-4.1559
-2.4288
-2.8039
-1.0456
2.3097
3.1219
2.8443
4.4687
4.1911
5.0033
0.7674
-2.2851
-3.0071
1.6619
0.1445
-2.7001
2.1256
0.592
-1.3931
-2.7738
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-1.1525
0.1406
-2.3494
-0.6837
-4.9216
-4.2036
-3.5599
-1.8337
-3.03
-3.1493
-1.4675
-4.4752
-2.5082
2.7131
2.2256
2.2954
4.6071
6.0504
-1.744
-0.6408
-1.9458
2.2166
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-0.223
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0.982
0.6525
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0.952
1.0886
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0.7488
2.1635
2.1471
0.0323
1.7049
1.283
-1.2916
-0.1104
-0.9385
1.0329
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1.3479
0.5199
-1.2039
-2.0725
-0.4746
1.2229
1.8322
-1.4889
0.1853
0.7961
1.1434
1.3017
-0.1193
-1.2976
0.4921
0.7389
3.1506
1.9922
2.4705
2.8623
0.8143
-0.5448
2.0734
1.7293
0.541
2.5316
2.1752
-0.6429
1.4411
-1.8376
1.6922
2.1687
2.2385
0.7802
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CCD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
107.1736
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18194397797244822097
10319926 262 17982435016144621346
10930396 42 18263904584726314416
11456790 92 18335154098664929699
12160290 23 18050866424020926300
12788726 201 18189343376825656250
13140716 1 18341059548797929036
14068700 675 18058999692547913887
15042514 8 18339655429452295439
15163728 17 10159710104740292642
15950262 2 15049772504755820921
17980427 23 17703790323543451709
19315092 285 17242141683872443088
21033648 29 17346324769194787779
21304303 282 17829587492970377565
2132832 1 18059006306807793447
21421861 104 18054513766230788483
21796203 349 17975167471037450922
22122407 14 15338836400641438674
23366157 5 17904201782186768423
23559900 14 17605829446778441183
24941158 1 17611486502210363883
2747138 104 18410002266072486098
350125 39 17838919353341174045
376196 1 17192617222951068564
4058900 60 17182513217945426681
4409770 3 18118401744293820109
6086070 43 18261943146778152175
613672 6 18412823594648718007
6371380 46 18260539036148722231
6673363 416 18339092575349307492
6695519 79 17406286425547381977
9658208 31 17695640554326957316
9841814 1 18266745872916942174
9981440 41 17542502739295011113
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
656.37
11.31
6.92
1.99
10.89
11.52
0.27
-15.13
4.26
-6.54
-0.35
0.58
-0.04
0.29
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1372.784
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
379.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
11
8
3
12
9
4
6
13
2
5
10
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.11
10 -0.14
11 0.41
12 -0.14
14 0.19
15 0.31
16 -0.15
17 0.4
18 0.28
19 0.3
2 0.37
20 0.3
27 0.54
29 -0.15
3 -0.5
30 -0.15
31 0.11
32 -0.15
33 -0.15
39 0.15
4 -0.68
5 -0.57
6 -0.6
61 0.15
62 0.15
63 0.4
64 0.15
65 0.15
7 -0.66
8 -0.62
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 8 acceptor
4 14 24 25 26 hydrophobe
5 6 9 10 11 12 rings
6 28 29 30 31 32 33 rings
6 7 19 20 21 22 23 rings
6 8 10 12 15 16 17 rings
33
2
2
0
0
0
0
0
1
1