60434846
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6
1
1
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44
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51
52
53
54
2
1
1
1
1
1
1
1
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1
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2
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2
1
1
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2
1
1
1
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1
1
1
1
6
5
8
10
26
3
1
15
12
44
17
45
16
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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52
53
54
2.7806
-3.1246
-5.2233
-4.5538
3.6316
5.0531
3.3035
5.3388
3.2655
5.5173
2.9481
2.6023
4.8909
1.5683
1.2183
-1.2222
0.1703
-2.8761
-3.8933
-1.5396
-2.2382
-3.575
-4.4799
-5.4272
-4.1354
5.629
4.0541
2.3694
6.4178
4.8583
2.5494
4.2451
5.0548
5.2798
6.6023
2.9871
3.7051
5.3475
5.1929
3.8034
1.527
1.3096
0.8021
1.0611
0.354
-0.7771
-1.9325
-4.5941
-4.6699
-5.2836
-6.466
-5.0421
-3.5786
-3.5856
2.1716
-2.2696
-0.2977
2.3215
0.1161
0.4552
-1.2502
1.5707
-2.1984
0.8593
-3.6401
1.0004
1.2115
-3.7491
0.4422
0.8244
1.2436
-0.9266
0.0281
-0.5274
1.7751
1.3783
-2.5904
-1.6251
3.6768
-0.4326
-1.6001
-1.2646
1.7686
2.5104
-1.8613
-2.1902
1.7898
0.0807
1.0098
-4.2747
-4.016
0.2729
1.9975
1.1101
-3.2727
-4.8036
-3.3013
-0.5846
2.2886
-1.2949
2.8108
-2.5631
-3.6139
-1.6212
-1.9007
4.2877
4.0271
3.8299
0.7309
-0.2523
-0.1198
0.1751
0.0581
0.0257
-0.3274
-0.9881
0.8665
1.4211
0.4627
0.3933
-2.3991
-0.1674
0.3555
0.0236
0.0602
-0.1395
-0.0641
-0.1108
0.1261
0.0838
0.0732
-0.6121
0.3247
-0.2639
-1.0479
-0.8948
-1.0054
-0.6937
1.6237
1.3612
1.7645
2.1542
1.4342
1.3554
-0.2348
-2.7288
-3.0988
-2.4651
-1.1508
-0.3103
0.4731
0.651
-0.1812
-0.2081
0.2354
1.164
-0.2648
-1.6997
-0.4054
0.3877
-0.5513
1.2597
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039A299E00000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
74.7621
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.645
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18337957903694445842
10595046 47 18335702766860223156
10616163 171 18411698811485775035
10912923 1 17967812760597233104
1100329 8 17979070475554710603
11578080 2 17532638049761264391
12107183 9 17906168451969579545
12236239 1 17749385996646828181
12596602 18 17131837615562523107
12616971 3 17530684290724127204
13073987 5 18411416172693857009
13533116 47 18412820262254716495
13583140 156 17917698124235633945
13617811 41 18335696208798473501
13631057 29 18341893060337507155
14617045 38 18339930406312376439
14790565 3 18337676442273199372
15196674 1 18339640044758056683
15250474 111 18410003317326896043
15537594 2 18272652397841974831
17492 89 18411697652087594571
17844677 252 18342180011266288160
17857418 61 18409720777219089763
17909252 39 17488481693593211214
1813 80 17095810918951053541
18681886 176 18335419119516511512
20567600 347 18260824917403325706
21033648 29 14979673247789102971
21054139 6 18336828684447971638
21421861 104 17898282810894931336
21673915 165 18410852174515584418
22393880 68 18342746178529346854
23559900 14 17771350764162195070
239999 70 17917715747082398884
338550 245 18408884045171769726
34797466 226 17845664767014934812
4073 2 18408605867932974360
4214541 1 18412824681491383505
463206 1 17978505670207663439
5104073 3 18340767035734084995
5309563 4 18050009093337120563
59755656 215 18410571833848044479
633830 44 17313394361503803121
6823239 73 17987525797329543198
9709674 26 18410014308248524323
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
486.03
14.05
4.07
1.07
0.04
2.36
0.44
-2.45
1.47
-1.36
-0.35
1.92
-0.37
-1.47
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
996.768
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
280.3
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
3
50
11
67
75
45
24
42
7
76
15
23
58
44
41
66
30
32
61
14
20
38
52
62
47
71
68
8
35
2
43
73
79
18
10
26
56
37
39
5
21
19
69
33
77
74
29
57
63
72
49
65
13
12
1
51
40
9
17
28
46
22
4
16
60
64
54
27
36
53
31
70
78
48
6
34
59
25
55
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
23
1 -0.57
12 0.62
15 -0.14
16 0.03
17 -0.18
18 0.08
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.28
3 -0.36
4 -0.36
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.66
6 0.3
7 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 18 19 20 21 22 rings
6 2 3 18 19 23 24 rings
25
1
0
1
1
1
0
0
1
1