60188808
1
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54
16
9
9
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6
6
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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5
6
9
23
19
21
11
15
29
30
10
12
16
17
44
11
13
31
12
32
33
34
14
35
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43
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29
51
52
53
54
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
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2
1
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2
1
1
2
1
2
1
1
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1
2
1
2
1
1
1
1
1
1
10
8
13
11
31
2
1
11
4
12
10
32
2
1
15
4
14
17
39
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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50
51
52
53
54
4.1291
-3.9927
-7.0979
-0.142
4.1127
4.8768
6.168
-2.8034
2.5299
-2.6239
-1.4747
-2.2075
-2.2364
-0.8267
0.1782
-4.223
1.5963
-4.9084
-4.7522
-5.7009
-6.3371
-5.3885
4.7358
-6.1808
4.6063
5.3466
5.0875
5.8279
5.6983
6.0028
-3.4523
-1.4617
-2.8983
-1.5588
-2.9543
-2.2627
-0.5466
-0.8272
0.1296
-4.3459
-4.76
1.6739
1.8615
2.3413
-5.8308
-5.2667
-6.6762
4.1323
5.4519
4.9537
6.3014
6.4329
4.9444
6.5581
-2.0991
2.2486
0.2589
-1.8121
-2.2587
-3.0259
3.3243
-0.695
-2.0082
-1.7213
-2.3132
-1.6371
-1.1561
-0.5636
-1.5644
-0.5692
-1.0158
0.3757
1.7539
-0.1292
0.7438
2.627
-0.4787
2.122
0.5408
-0.2202
1.8187
1.0578
2.0773
4.3193
-2.4374
-3.4075
-2.3103
-1.1613
-0.4052
-1.9675
-0.2848
0.3518
-2.5172
-0.1556
-1.5288
-0.103
-0.785
-2.298
-1.2004
3.6999
2.8014
0.3613
-0.9972
2.5637
1.2538
5.2483
4.5166
4.0659
-0.5982
1.7678
-2.2713
0.835
-2.0398
0.2298
0.6087
1.292
-0.0234
0.2366
1.0887
2.2675
-1.1208
-1.1132
-0.5351
1.5826
-0.5884
0.6317
0.7801
-0.3991
-1.2815
-0.1022
-0.2363
-1.1329
-1.1795
0.9908
-0.8955
1.2748
0.3316
-0.4006
0.1234
1.1294
2.7924
3.0097
-1.4657
-1.8595
-2.1353
-0.5081
-1.078
2.5939
1.6104
0.013
-1.6247
0.9444
-0.5276
0.0137
-1.8201
-2.1404
1.7425
-1.6724
2.2329
-0.0121
-0.6017
-1.3101
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396688800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.7982
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.301
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10554248 39 17703517592677226102
11089746 13 18339928091177551218
11386260 185 18272091544517818406
12422481 6 15502374500155388611
13878862 14 18339913849619249406
13941219 33 8070022277507643487
14251764 30 9871459924842479715
14347332 77 10807942539335222366
14556957 393 17131838608122059353
14739800 52 17968652701486062867
14951699 99 18188783854567776420
15082195 135 17846211176732190450
15183329 4 17418089910366490835
16708801 149 18058180435789085504
20058555 10 18411139164225216696
20398071 356 9223239550125690348
20691028 202 18270694047801050897
21033648 29 18040723558652071275
21599406 157 15626230082783265893
21859007 373 17241313686421967997
22122407 14 18412833494795514448
23559900 14 17895492366443613894
23569914 2 17900220282900467533
249057 25 17489309612009307282
2748736 6 18409726261713296905
2838139 119 18265899051790236531
373842 8 18408606954845472084
46194498 28 11743835851205533658
5104073 3 17967814968247399058
513202 73 9511468827298420411
60123966 16 18201167564047971254
6371380 46 18114471042022968154
6608658 132 16702311139039980873
6898599 12 18059010712917381663
7237137 82 16916778622107086743
7918774 8 10952041252280358747
999808 66 8502383225807327992
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
573.25
20.61
3.9
1.74
0.23
2.77
0.08
16.92
-2.62
5.5
0.17
-1.5
-0.31
1.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1212.508
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
324.5
Conformer
RMSD
7
2012.05.21
1.4
Diverse Conformer
ID List
6
2012.05.21
1
50
56
48
87
11
49
82
22
34
67
85
83
41
30
53
68
20
75
69
73
14
8
23
84
15
90
55
32
5
42
72
37
74
88
63
24
38
91
28
27
12
47
26
57
59
40
36
31
60
70
43
78
29
10
80
17
13
58
51
52
39
6
16
25
66
44
7
45
2
46
86
61
54
77
35
21
3
71
81
62
64
18
65
79
89
19
4
76
9
33
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
36
1 1.45
10 0.21
11 0.26
12 0.21
15 0.28
16 0.41
17 0.36
18 -0.14
19 0.19
2 -0.19
20 -0.15
21 0.19
22 -0.15
23 -0.01
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.19
30 0.28
4 -0.54
44 0.42
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
6 -0.65
7 -0.36
8 -0.69
9 -0.91
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 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
4 8 10 11 12 rings
6 18 19 20 21 22 24 rings
6 23 25 26 27 28 29 rings
6 4 10 11 13 14 15 rings
30
3
3
0
0
0
0
0
1
1