60187330
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77
78
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73
31
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25
13
30
31
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11
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9
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11
14
42
1
1
10
1
9
13
43
1
1
12
6
24
23
46
2
1
2
5
10
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-0.2023
3.719
3.5938
-2.5748
-3.9316
2.8363
0.5417
-1.7288
1.8507
0.4677
1.7453
4.1208
-0.4723
2.6214
1.4642
2.753
0.9326
-0.3344
-0.1218
1.6195
-0.5546
1.145
4.5725
5.1576
0.7209
-1.3138
2.7923
-1.7092
1.8698
-1.8545
-2.8476
-2.4739
-2.6677
3.497
3.0368
-3.6448
-4.1765
-4.18
-5.2435
-5.2469
-5.7787
2.424
0.6223
0.7954
1.7484
3.9929
-0.6552
-0.0405
2.5942
3.6744
2.2063
-0.9718
-0.2785
5.509
4.7463
5.4879
4.7852
6.0539
0.0818
1.7632
0.4356
-1.1784
3.1682
-1.8669
1.5271
-1.706
-2.838
-1.0881
-3.2308
-3.576
4.4029
3.5823
3.9259
-3.7576
-3.7686
-5.6536
-5.6629
-6.6079
-1.3865
1.9241
0.5686
-1.3873
-2.9237
-0.0768
2.267
-3.4974
-2.1371
-2.5416
-1.0685
-0.4776
-3.1505
-3.3728
1.5545
1.1678
1.3848
2.0507
-1.233
0.6718
2.5807
-0.5568
0.5115
-0.5955
2.685
2.2634
1.2385
3.2978
-1.1814
-4.8507
-2.634
2.9785
3.4853
0.5978
-0.6122
-0.4878
-0.1053
0.0268
0.7918
0.9239
1.3063
-1.7081
-3.2769
-0.5337
-1.5248
-1.4523
-2.4371
-4.0473
-4.1647
-3.1437
-3.7768
-0.6151
-2.2024
0.1631
1.5259
0.3693
-1.1877
-1.0967
2.0573
2.5792
3.7365
1.8775
2.1886
3.6988
-2.1258
-5.575
-5.0143
-4.9909
3.1386
4.0371
1.0451
-1.1129
1.1849
-0.4819
-0.2674
1.0941
1.3255
2.0066
-0.6456
0.7381
4.1742
0.8176
-0.2586
1.5082
1.0427
0.3294
0.4501
-0.122
1.5647
2.0702
0.9183
0.9309
0.3123
0.8513
-0.9598
-0.9945
-2.0608
-2.0276
0.2765
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3.1427
0.9606
2.4205
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0.6105
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0.2468
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0.7666
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1.9474
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1.8967
0.6651
-0.379
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1.4928
2.562
2.5537
1.7288
1.3746
0.1745
1.1105
1.8595
-2.3688
-2.5498
3.593
2.7778
0.5659
0.1187
1.3438
3.0468
2.7255
2.51
-2.9951
-2.1821
1.6061
-3.9861
0.5783
-0.6748
-0.995
-2.4338
-0.1608
-3.9721
-4.8736
4.849
-1.3944
2.909
-1.4749
2.816
0.6255
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039662C200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
127.1864
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
10032420 55 17556331399768248237
11135609 12 17605001308195418769
11285246 1 11101183278311368152
11421498 54 16590012648018141061
11513181 2 18126263269406773775
11578080 2 16773806916995879207
12156800 1 18337684044343772950
12422481 6 18189318126475579232
12633257 1 18413101788581189705
133893 2 16009045972763150302
14004853 49 18118423773096763097
20764821 26 18261669355091330079
23419403 2 17202787911798074550
24941158 1 16629395822948059004
3052486 1 18263376930539356647
392239 28 17982151332567744483
513532 50 17775010050765582855
550186 7 16900470931668374808
70251023 43 17402926773310813215
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
799.47
9.26
4.7
3.79
6.77
3.39
-1.27
-0.91
4.17
3.07
0.1
-6.13
-1.05
0.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1730.714
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
437.7
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
2
9
58
55
74
47
4
72
28
54
66
61
21
34
52
10
36
39
32
23
63
30
68
41
56
31
12
19
46
24
73
53
16
25
59
3
67
42
50
33
48
49
43
15
69
70
57
64
37
71
38
45
35
62
5
18
6
27
40
13
14
44
60
11
8
65
17
29
22
26
7
51
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
51
1 -0.56
10 0.28
11 0.3
12 0.3
13 0.3
15 -0.24
16 0.71
17 -0.05
19 0.42
2 -0.57
20 0.05
21 -0.15
22 -0.14
23 0.28
25 0.26
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.3
31 0.78
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 -0.15
4 -0.23
40 -0.15
41 -0.15
5 -0.57
6 -0.66
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.4
74 0.15
75 0.15
76 0.15
77 0.15
78 0.15
8 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 7 cation
5 7 15 17 18 21 rings
6 18 21 26 28 32 33 rings
6 20 22 27 29 34 35 rings
6 36 37 38 39 40 41 rings
41
3
3
0
0
0
0
0
1
1