60396552
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56
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56
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16
15
44
17
45
18
2
1
2
5
10
1
2
3
4
5
6
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11
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56
1.2229
-5.8342
-3.7824
-6.0548
5.0441
2.5214
3.789
4.8525
6.1102
3.7749
2.6691
7.5112
8.6299
7.6564
1.3183
0.0662
-1.0154
-2.335
-2.4422
-3.4771
-4.7266
-3.6916
-4.8338
-6.5124
-3.9776
-6.483
4.5661
5.7759
3.925
3.4818
6.0182
6.0242
1.7439
2.8861
4.0978
3.6136
7.6494
8.5561
9.614
8.5757
6.9466
8.6611
7.4966
0.0516
-0.9617
-1.5731
-3.4051
-7.3762
-5.8538
-6.8669
-4.038
-4.9118
-3.1342
-7.4706
-5.7924
-6.5615
-2.8338
-1.5382
2.6578
1.178
0.3317
-0.9052
1.0522
-1.1088
0.8421
-1.6509
0.5542
0.5592
1.0409
1.2257
-1.6066
-0.8247
-1.3213
-0.6665
0.7016
-1.4151
-0.7956
1.3211
0.5724
-2.1298
3.0558
1.7037
-1.312
-1.6624
2.1249
0.934
1.9327
0.441
1.0623
0.8065
-1.5651
-2.715
-0.5207
0.5527
0.8064
2.1234
0.8168
1.0596
2.3077
0.0944
-2.2686
1.321
-2.4828
-2.6805
-2.8305
-1.3592
4.1471
2.6422
2.7338
2.1527
2.4777
0.9062
-0.4341
0.7129
-0.3449
0.2168
0.0739
-0.5254
0.3243
0.2893
0.935
-0.6471
-0.5931
0.3662
1.2936
-1.0045
-0.4909
-0.5335
0.0804
0.117
-0.133
0.4008
0.4346
-0.0993
0.1844
-0.3937
-1.7006
1.471
1.33
0.0892
0.1404
1.3722
1.0358
1.9539
-0.313
-1.6381
-1.6922
-0.4456
0.2373
2.2709
0.8744
1.4507
-1.7307
-1.4089
-0.9418
-1.1036
0.6127
-0.3372
0.5967
-0.0113
-0.9167
-1.0855
-1.7319
-2.0933
-2.3197
1.3348
1.8205
2.2166
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0399940800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
93.9434
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 18260832583254797352
10369192 42 17632863031616435327
10411042 1 17905328782413373443
10674148 151 18334009507434512786
10835480 77 18343582906862110441
11315181 36 17530966929747368195
11646440 116 17703796959220302432
11724838 91 18340484568926279646
12596602 18 17967527952910056344
13073987 5 18260264118938200106
13403585 85 18408040706350957069
13685833 64 11602821302835584838
13911987 19 17274819134636694871
14251764 18 18114180861104421082
14849402 71 17459198537696872756
14933364 13 18343023289740117650
15419008 145 18187351105534643304
18608769 82 18271242823765893090
19611394 137 17970921191627498371
20281389 69 18411979170546020192
21033648 144 18340765932354854933
21033648 29 17896043135647646653
21130935 74 18411703149350529538
21307412 95 10231457594388655001
23035841 295 10375876272862779598
23559900 14 17908421360033351215
249057 3 9799695896114493147
3411729 13 18408603635563583554
3663271 9 18040429976162618538
4073 2 18334304162179095627
4325135 7 18131631222981339999
465052 167 12612754606132643282
5104073 3 18335991865826189939
5385378 56 18339927018005251162
59682541 35 18341897449789127643
59682541 52 16486987159546166500
636775 72 18201440242779354609
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
501.63
23.48
2.67
1.07
27.01
0.44
-0.01
8.67
5.76
-3.62
-0.73
0.04
0.55
0.9
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1024.184
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
292.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
46
69
23
27
54
35
34
37
33
64
68
60
58
44
32
72
11
52
47
70
67
30
12
56
18
66
19
45
48
6
40
10
14
26
20
51
28
21
57
65
61
5
22
63
9
2
49
31
59
13
3
55
50
25
38
62
41
16
4
53
15
71
17
29
7
42
39
24
36
8
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.57
10 0.3
11 0.3
15 0.62
16 -0.14
17 -0.18
18 0.03
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 0.08
24 0.28
25 0.28
26 0.28
3 -0.36
4 -0.36
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.81
6 -0.66
7 0.27
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9.2
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
3 12 13 14 hydrophobe
6 18 19 20 21 22 23 rings
6 5 6 7 8 10 11 rings
26
0
0
0
1
1
0
0
1
1