54681727
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9
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14
37
1
1
10
9
16
13
38
2
1
11
12
15
17
18
1
1
12
9
19
11
39
2
1
13
2
10
15
20
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1
14
1
9
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22
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27
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29
57
31
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52
30
58
32
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31
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33
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35
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1
32
30
60
34
62
36
2
1
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10
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0.5603
-0.501
-0.6217
1.8964
-2.8571
-2.6155
3.5325
0.3585
-0.4909
0.8134
-0.1638
-1.0163
0.4774
-0.2856
-0.1481
1.809
1.2645
-0.6645
-2.4718
1.6924
-1.5278
0.4013
3.0284
-1.4461
-0.0986
-3.4134
3.9127
-2.431
-4.7284
5.1467
-5.6827
5.9781
-7.0008
7.211
-7.9959
8.0789
-1.2356
1.1725
-0.926
0.0066
-0.7128
-1.6593
2.1686
1.3947
2.4389
1.4654
0.3623
-0.085
-0.6814
-3.0023
-3.3226
3.6413
-2.6429
-3.3819
-2.036
2.979
-5.1261
5.5691
-5.2941
5.571
-7.3993
7.6313
-8.528
-8.7285
-7.5263
7.594
9.0101
8.3285
-1.5758
3.3975
3.8344
0.4601
1.9786
-1.3294
0.3515
-3.4712
0.5527
1.4098
1.4372
0.5102
2.8758
-0.8642
2.8355
0.8433
0.8632
1.4833
0.8833
3.8033
-1.6692
-0.8384
0.3712
-2.726
-2.6695
-0.1513
-0.1544
-3.784
0.097
-0.6429
-0.8742
-1.1536
-0.6371
-1.6425
-1.6315
-2.1725
1.035
1.4435
-0.4867
2.0817
0.4794
1.935
3.7982
4.84
3.531
-0.6069
-1.8316
-0.1402
4.3191
-1.0984
-1.9761
-0.2
-3.7986
-3.6463
-4.7649
0.8892
1.0547
-0.6691
-1.8376
-1.134
0.3232
-1.6685
-1.2224
-1.8521
-2.5728
-2.116
-1.5998
-3.2196
0.8567
1.784
-1.0422
-2.0611
0.1265
2.5184
1.8678
-0.4286
1.2276
1.2966
-1.1559
-0.2416
0.8937
1.7767
-0.506
0.3051
-1.0931
-2.5982
-0.2756
0.9105
1.7639
3.1379
0.5795
0.9557
0.3683
-0.7872
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0.6433
-0.852
-0.2411
-1.3396
-1.3095
-1.4091
-1.11
-1.9106
-2.2039
1.877
2.3269
-0.6806
-3.2257
-3.0345
-2.6736
1.8972
0.7132
0.158
3.0755
3.6042
3.8276
1.5316
-1.1181
2.3627
-1.4846
-0.4307
1.1646
0.9264
2.4527
-0.5264
0.7603
-1.6605
-2.3174
-1.0903
-0.1075
-2.7748
-1.1282
-2.2134
-3.1836
-2.2507
-2.0068
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342607F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
98.5476
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.9
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10076449 9 18337687368585370422
10162869 55 10879989204247613693
10483366 6 18410009918829059535
10930396 42 18194091171841797560
11578080 2 17901382617040833085
12788726 201 18263078825813298712
13383665 225 16661473006291237487
14068700 675 17775287161775770616
15927050 60 17765161565917012032
17492 54 17458060439285628441
19958102 18 18042133068483179902
20775438 99 17839435015161094774
21307412 95 18411426123896458558
21344244 181 18341325669288279239
22899556 105 18198906916322925918
23559900 14 18335989740165420316
23576562 1 16951136204322363887
469060 322 14333414441272980162
484989 97 18042411395127575819
563151 40 18050858718892197689
57527306 92 14779264215507202382
58260988 647 17846779615501159794
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
693.91
13.45
4.14
2.47
3.7
1.24
0.57
-12.93
-13.89
0.14
0.69
0.01
-0.43
1.76
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1489.229
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
380.3
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
12
11
10
7
9
6
4
8
3
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
43
1 -0.43
10 0.14
11 0.12
12 0.06
13 0.34
14 0.42
15 0.45
16 -0.12
17 0.49
19 0.49
2 -0.68
21 -0.06
23 0.08
24 -0.12
25 0.71
26 -0.14
27 -0.15
28 0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.29
34 -0.29
35 0.14
36 0.14
4 -0.57
49 0.4
5 -0.57
50 0.15
51 0.45
52 0.15
56 0.45
57 0.15
58 0.15
59 0.15
6 -0.53
60 0.15
61 0.15
62 0.15
7 -0.53
8 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 35 hydrophobe
1 36 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 14 21 24 25 rings
8 9 10 11 12 13 15 16 17 rings
36
6
5
1
5
5
0
0
1
231