5280899
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48
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1
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14.8482
-15.2598
11.0852
-12.5476
12.4582
-13.9545
13.6189
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11.1159
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13.6327
-13.0166
12.2754
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10.058
10.7148
-12.2302
-12.6446
9.8216
-10.155
12.395
-10.7013
9.5058
-8.9969
8.2281
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8.2666
-7.549
7.0292
-6.5153
5.705
-5.1434
4.565
-4.0917
3.1985
-2.6795
3.0407
-2.3484
2.1754
-1.6696
0.7549
-0.243
12.6013
12.4933
-14.6802
-14.3386
13.5531
-13.6358
14.0689
14.3195
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10.1088
9.029
10.2442
11.3658
10.8009
9.6826
-12.1163
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-13.0259
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9.1025
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11.6229
12.408
13.3367
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14.8231
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10.187
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9.2862
7.6538
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7.0248
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5.66
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4.6459
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3.4769
2.003
3.5395
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2.4036
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0.467
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1.4474
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0.096
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0050948300000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
120.0869
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.899
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12013929 2 18333729135394277145
12559415 86 17749383738037492669
12559415 90 17847061081962146889
15219723 13 18412263943673154867
15343295 29 18413385425060586501
15538507 75 18343867727175356535
21362035 211 18412262874601624022
3092352 35 18059856212834042287
3991529 128 13406794419403995985
54131252 152 17846494860509229407
9663363 56 13830137195461151681
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
852.6
94.18
3.19
0.98
44.72
0.15
0.03
-32.53
3.5
-9.43
-0.09
2.04
-0.12
3.68
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1729.753
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
495.9
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
4
34
22
56
1
19
7
58
30
29
55
35
21
10
37
52
26
67
40
45
28
5
13
57
47
27
64
43
18
3
31
48
11
53
60
44
14
6
59
33
66
61
65
25
50
42
9
20
62
24
49
46
23
39
38
54
63
32
2
51
8
16
17
15
36
41
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
52
1 -0.68
10 -0.14
11 0.14
12 0.14
13 -0.28
14 -0.28
19 -0.15
2 -0.68
20 -0.15
21 0.14
22 0.14
23 -0.15
24 -0.15
25 -0.14
26 -0.14
27 0.14
28 0.14
29 -0.15
3 0.14
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.14
36 -0.14
37 0.14
38 0.14
39 -0.15
4 0.14
40 -0.15
41 -0.15
42 -0.15
65 0.15
66 0.15
7 0.28
73 0.4
74 0.4
75 0.15
76 0.15
8 0.28
83 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
9 -0.14
95 0.15
96 0.15
97 0.15
98 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 28 hydrophobe
1 37 hydrophobe
1 38 hydrophobe
3 3 15 16 hydrophobe
3 4 17 18 hydrophobe
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings
42
2
2
0
9
9
0
0
1
1