60193606
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72
73
74
75
76
77
78
9
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1
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1
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1
1
1
1
1
1
1
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1
1
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9
17
15
22
74
10
12
15
11
24
25
14
21
26
9
10
13
41
11
42
43
44
45
46
22
23
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50
15
16
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51
52
20
27
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28
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53
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31
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2
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
8
9
13
10
41
2
1
9
2
8
11
42
1
1
12
5
22
23
47
1
1
2
5
10
1
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5.5574
-0.3002
-3.6548
-2.5754
-1.5428
3.3445
-2.081
0.893
1.001
-0.1597
1.9654
-1.8061
2.2436
-2.3819
-2.5898
-2.5297
-0.4572
-2.8752
-2.2751
-1.912
-1.9932
-2.9241
-2.154
3.7009
4.2577
-1.9975
-4.211
-2.2564
-2.3259
-1.6939
4.8621
-1.9571
-4.5982
-3.6576
-1.6804
4.6683
6.1317
5.744
7.2073
7.0136
0.6038
1.3029
0.059
-0.0749
1.7586
1.7811
-0.8957
2.1227
2.9721
2.6552
0.1545
-0.1189
-3.8944
-3.046
-3.1695
-2.0897
-1.461
2.8771
3.9113
4.2174
5.2923
4.0076
-2.5069
-2.5035
-0.9447
-2.4695
-4.9624
-1.6077
-1.4734
-1.9408
-5.6343
-1.4497
-3.9592
-3.2974
3.6821
6.2971
8.1958
7.8508
-1.6878
1.1909
1.6028
2.7421
1.8788
1.6194
-1.1687
2.0407
1.2551
1.4187
1.9227
3.2919
2.0951
-0.3304
1.1003
-1.1351
0.0973
-0.615
-2.4865
-0.0215
-2.4744
3.4471
4.0044
0.2632
2.5936
-0.7648
-0.7115
-3.7207
0.4906
-3.6353
-0.2847
-4.8903
-0.2065
0.3974
-4.8459
-0.7409
-0.3368
-1.249
-0.8451
-1.301
3.073
0.2316
1.6764
0.335
1.6443
3.0055
3.7345
2.5557
2.7197
1.0972
0.2548
-0.8399
3.0789
4.5047
3.809
5.0885
3.7451
-0.4483
0.2266
2.5772
2.4238
3.6076
-1.5123
0.1881
-0.7036
-3.7719
-1.1719
0.9651
-3.6105
-5.8431
-0.2804
-5.766
0.7954
2.8798
-0.7299
0.0153
-0.8857
-1.6968
-2.4154
1.1882
-0.5634
-3.9385
-1.4633
1.2286
-1.852
-0.7472
0.5894
-1.7039
1.573
-1.7238
-1.4751
-0.802
-0.9289
0.3196
2.0905
1.6324
-0.0651
2.4742
-1.4305
-2.7524
-0.423
1.6549
1.8326
-3.2435
2.0527
0.6177
3.7149
-2.1521
0.8686
-0.0899
3.2925
4.1211
-1.4543
-0.4353
1.4443
-1.1636
0.716
-0.588
-0.522
0.3391
-2.7473
-1.6257
2.6131
1.5362
-2.1463
-2.463
-0.9544
-1.6347
2.985
1.6325
-2.4097
-3.0118
-0.0685
-0.5727
0.3837
1.5192
2.7332
2.9279
1.5182
1.4991
-3.8584
-3.3937
-3.5264
1.6817
1.4147
4.3797
-3.214
0.4325
3.6095
-1.9852
5.0856
-4.575
-0.888
2.4591
1.1641
-1.1552
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967B4600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
123.6666
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.837
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10305334 12 17130726988733666123
107951 10 17243003563022410805
10928967 22 18407758149565390394
11387372 6 17630348380189778694
11578080 2 17764893298940384441
11607047 141 17175471903118033475
11607047 403 18045786685645198489
12082328 90 17313111809629718938
12156800 1 16593131713703954353
12608794 3 18342752809705643893
12633046 712 17702942668734727200
13135754 10 17749400225905336457
13690498 29 18260830419245310172
14114206 34 16660906859827150836
14856354 85 17313394387257659192
14950920 106 17774161348211307882
15361156 5 17822284734634699860
15444296 8 17604167985781809051
15484559 13 17102246227460113301
15968369 153 17894911884016809140
20764821 26 17751368502322589530
20771845 38 18339917096430402651
22907989 373 14346617436833645899
24204213 148 14722480203667855923
3383291 50 18336535045854691343
376196 1 15408400276748691921
4015057 19 17487869342214021596
469060 322 18114471140279584474
484985 159 18202276983500426578
5080951 261 18188478091609061824
508706 21 18339909477290184406
513202 73 18041290906061185939
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
783.36
12.17
5.15
4.07
30.7
3.64
-1
4.28
-3.82
-4.92
4.03
-5.3
-1.88
1.95
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1694.538
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
431.7
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
29
67
40
28
42
13
68
55
49
66
39
62
27
11
69
30
15
48
36
32
59
60
4
22
41
21
3
9
47
52
61
65
46
50
26
51
25
57
45
5
56
38
19
54
6
58
31
14
23
2
7
33
24
35
37
16
64
34
8
17
53
18
44
20
43
12
10
63
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
49
1 -0.19
10 0.3
11 0.27
12 0.3
14 -0.24
15 0.71
16 -0.05
17 0.42
18 0.05
2 -0.56
20 -0.14
21 -0.15
22 0.28
24 0.41
25 0.27
26 0.26
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.19
39 -0.15
4 -0.68
40 -0.15
5 -0.66
6 -0.81
66 0.15
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.15
74 0.4
75 0.15
76 0.15
77 0.15
78 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 cation
1 7 cation
5 7 14 16 19 21 rings
6 18 20 27 29 33 34 rings
6 19 21 28 30 32 35 rings
6 31 36 37 38 39 40 rings
40
3
3
0
0
0
0
0
1
1