60452145
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40
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53
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15
14
41
16
42
17
2
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
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15
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53
1.7224
-4.6251
-5.5103
-6.4241
5.7458
2.2306
6.114
6.3998
7.6271
7.9224
8.3729
4.2934
3.6605
1.3746
-0.0556
-0.9405
-2.3765
-3.2796
-2.8329
-4.1923
-4.6391
-5.0953
-3.6368
-4.9615
-6.8937
5.652
5.7696
6.0626
6.1356
7.8803
7.9551
8.271
8.3847
9.4531
8.1776
4.0356
3.8571
4.0237
3.8854
1.8431
-0.313
-0.6139
-2.8715
-2.1081
-4.1593
-2.9239
-3.1441
-5.7948
-4.506
-4.2738
-7.968
-6.7278
-6.3965
1.4117
-2.491
2.1916
-0.4213
-0.4438
-0.8505
0.9151
-0.8029
1.0462
-0.7282
0.649
-0.5657
-0.7384
0.2425
-0.1598
0.6775
0.3898
1.4347
-0.9276
-1.2001
1.1622
-0.1552
-3.4992
3.5078
-0.6443
1.1705
1.6577
-0.1461
-1.8302
2.0781
0.4095
-1.4904
-0.9557
0.6497
1.3886
-1.4573
0.2866
-1.6545
0.0994
-1.7821
-1.1402
1.6519
2.44
-1.7214
-4.4615
-3.5407
-3.3932
4.1997
3.7783
3.6393
-0.8426
0.2414
-1.5125
-1.1537
-0.1124
0.3617
0.2769
0.1783
-0.9764
-0.2431
1.4445
-0.4227
1.3199
0.8462
0.3001
-1.0729
-1.0253
-0.9034
-0.3426
-0.1795
0.0168
-0.2222
-0.0686
0.1702
0.1274
-0.3166
0.3925
1.6046
-1.2022
0.4892
2.2573
1.7238
-0.6913
-1.2542
0.6115
2.2871
0.6639
1.6324
0.8883
0.8378
-1.5522
-1.7395
-0.8558
-1.2867
0.0138
0.0399
-0.3466
-0.3314
0.514
-1.2892
0.5535
-0.5662
1.2349
1.5591
2.226
2.0485
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039A6D3100000009
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
75.4009
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.606
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18413110558571688952
10299344 5 18186801388116205410
10319926 262 18271796956219995360
10411042 1 18052537970597963487
106641 1 18334294297340069736
10835480 77 18130787798298643789
11315181 36 18260547835993061357
12516196 113 17894910733371255796
12596602 18 18409448051386147544
12616971 3 16950573172558536310
13073987 5 18337114454049112695
13403585 85 18343302548413736629
13668630 136 15357698599677062978
13782708 43 12829791629364482097
14251764 18 18259987080773203076
14394314 77 17895192143301516789
14461889 52 18202847665028431790
14844126 61 18339082709160951827
14849402 71 18115594880408721380
15021287 119 16877948230425867093
15348495 7 18272365408400919562
15461852 350 17703781535998192717
15716309 27 17967811656895762710
16989713 51 17202192117797751095
17093844 174 18334292050840312145
17780758 139 18408039628641369479
2026 5 13984654837483795944
21130935 74 18335422305643877538
21150785 3 11167931473186253964
21315763 178 17676201343250584026
22061861 79 13767929018316815566
22224240 67 18059851783942038510
23081809 10 17748835124510390540
23522609 53 17824005423129935716
23559900 14 18342454893842180401
3663271 9 18334290951512963338
4073 2 18408890637751623978
5104073 3 18268436732795384139
5364581 5 18057596762306853945
559249 180 18113336393351080399
58260988 114 16443645592216180467
67856867 119 18263368151647913588
68570916 9 18335138752387766028
9953998 17 18272649069057320642
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
481.05
25.24
2.56
1.14
37.81
0.01
0.2
1.95
10.36
-6.06
0.03
0.93
-0.15
-0.98
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
983.515
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
279
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
9
39
66
31
100
87
81
79
53
41
84
93
88
51
46
90
5
56
92
43
21
29
49
3
63
91
50
64
54
60
77
24
34
72
95
11
58
85
42
83
45
99
86
61
67
98
75
62
65
14
59
44
1
101
52
17
57
74
40
70
80
30
97
28
69
4
32
22
71
78
38
89
16
10
73
96
48
55
36
23
6
47
94
20
25
12
13
8
76
27
33
82
18
26
19
2
7
37
35
15
68
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.57
12 0.27
13 0.3
14 0.62
15 -0.14
16 -0.18
17 0.03
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.08
23 0.28
24 0.28
25 0.28
3 -0.36
4 -0.36
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.81
6 -0.73
7 0.27
8 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 17 18 19 20 21 22 rings
6 5 7 8 9 10 11 rings
25
0
0
0
1
1
0
0
1
2