60584325
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14
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41
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10
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-1.6958
4.2016
5.5121
6.1846
-2.5692
-2.282
-2.0847
-3.6294
-3.0259
-2.3956
-3.9464
-1.5299
-4.5467
-0.1472
-4.4351
-5.2154
0.8167
-4.992
-5.7726
-5.6609
2.2222
3.2182
2.5572
3.8879
4.549
4.8838
3.124
5.8153
6.9561
-1.5491
-1.0635
-4.4885
-3.9043
-2.4872
-3.71
-2.5071
-3.2334
-1.4946
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-3.9674
0.0478
-3.9258
-5.318
0.5847
-4.907
-6.295
-6.0954
2.9682
1.7618
3.557
2.6315
2.4196
6.6051
6.175
4.9341
7.9667
7.0177
6.5247
1.2909
-1.8744
2.1914
-0.0926
-0.3693
-2.7422
-4.0363
-3.3321
-4.7258
-1.4799
-0.0708
0.3762
0.991
-0.0116
2.3346
0.6343
0.9204
3.3214
1.6211
2.9646
0.6555
1.5555
-0.4957
-0.7468
1.3045
0.1533
-2.7415
3.2445
-0.8405
-2.6733
-4.425
-3.1189
-3.1375
-4.0028
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-1.3298
-0.9668
0.2688
-1.0575
2.6306
-0.4081
1.955
4.3675
1.3432
3.733
2.4552
-1.162
-3.589
-3.1536
-2.2567
3.8608
2.8387
3.8717
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1.4058
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0.656
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0.3487
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0.3614
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1.1025
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1.9159
1.5582
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1.7542
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1.0646
0.9633
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1.3908
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0.1079
2.8266
2.1909
-1.2753
0.6826
2.296
0.8666
2.4388
-0.2842
1.1048
0.322
0.1204
-1.2381
-0.4289
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039C718500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
117.3366
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.532
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11552529 35 18267015249134174031
12107183 9 18265043640017874330
12422481 6 17825388484155412075
12633257 1 18336537227260760159
12788726 201 17845936199877871792
12988421 55 18128831755082458145
13631057 29 18048873292928877694
14790565 3 18266176132831001437
15021287 119 17530967990171936469
15238133 3 17988922232619832312
15250474 111 18262221314060442978
15361156 5 17894640266290106478
15537594 2 17821726109491662986
16110190 28 18333453122893026844
19246450 95 17759781672928825664
21033648 29 18199208212847240549
21120745 212 18194963174577925867
21703447 108 17767391749545256161
21814621 53 17846493756233265578
23522609 53 18042145253046903892
23559900 14 18050271863566869389
2838139 119 16486688061596557697
3178227 256 18040996208109337776
4073 2 18338799017959127310
5104073 3 18262790882853314856
7226269 152 17846496976920725889
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
568.35
17.11
4.99
1.41
13.97
4.48
-0.31
-10.83
-4.54
-6.04
-0.32
-0.94
-0.07
-3.45
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1195.61
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
321.6
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
19
83
30
28
33
8
40
29
38
36
42
56
69
52
80
18
98
96
34
59
72
22
86
3
25
45
53
50
47
39
63
21
51
16
74
73
77
60
82
17
84
41
58
27
26
10
14
89
70
92
49
68
67
61
93
9
20
32
37
57
66
55
4
81
88
90
7
76
46
91
75
62
95
94
54
13
87
35
2
11
78
71
79
6
23
12
43
65
15
5
44
31
85
48
97
24
64
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
34
1 -0.57
10 0.3
11 0.44
12 0.62
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.18
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.03
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
27 0.28
28 0.28
29 0.28
3 -0.36
4 -0.36
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 6 7 8 9 rings
6 13 15 16 18 19 20 rings
6 21 22 23 24 25 26 rings
29
0
0
0
1
1
0
0
1
1