64962673
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9
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7
9
14
6
10
24
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9
21
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23
15
25
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1
1
6
5
8
9
21
3
1
7
4
10
11
22
3
1
2
5
10
1
2
3
4
5
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39
-1.1853
0.2306
1.8343
-0.2872
2.2563
2.0647
0.2341
2.9189
0.5822
1.4914
0.4788
2.504
4.4023
-1.7098
1.0014
-2.2215
-2.5761
-3.5993
-3.954
-4.4658
2.3562
-0.5041
2.7745
3.1207
1.1905
-0.439
1.4932
3.1702
2.5613
5.0119
4.6884
4.6787
0.361
1.0227
2.0239
-2.2221
-4.0143
-4.6288
-5.5386
2.2277
1.6633
-2.1601
-0.2359
-0.2768
0.3929
-1.5572
1.6526
0.715
-1.3588
-2.4993
2.653
1.3091
0.0099
-3.8456
1.1053
-0.8754
1.3155
-0.6653
0.4301
-0.2987
-2.0032
2.1276
-0.1417
-2.0809
-2.673
3.0366
3.5235
2.2315
2.1894
0.5183
0.9926
-4.2776
-4.5465
-3.7774
-1.7258
2.1645
-1.3517
0.5942
-1.4118
1.4499
-1.9321
0.1693
-0.6897
0.5794
-0.2344
0.6554
0.7455
-1.0644
0.9404
-0.4229
0.5224
0.0906
0.4742
-0.6049
0.732
-0.6591
0.6779
-0.0177
1.3765
-0.9153
1.6345
-1.2031
1.6583
1.5056
-0.2673
-0.4008
-1.4318
0.7562
1.2239
-0.4878
-0.3015
1.3157
0.0912
1.2991
-1.1964
1.1812
-0.0587
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF407100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.6585
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.521
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18335416816801987661
10871710 139 16532024602290985404
10922049 32 18336826485002515056
11578080 2 16011822089109908398
12553582 1 17621331130136577883
12592029 89 18335696131394045434
12730499 353 18410015421161479563
13583140 156 16951946531021555904
14223421 5 18262232197443591849
14787075 74 18055916739147338011
15219456 202 18411138022085175629
15309172 13 18338796835567381281
15375358 24 18187357736573316261
15852999 172 18271251637450169594
16945 1 18191028910992221033
1813 80 16126146031163825030
18186145 218 18341626913877432368
19049666 15 18118961391443296453
19765921 60 18271799159459122531
19784866 170 18261111876826127185
20645477 70 18129937880547932559
21524375 3 18270675505978405098
22802520 49 18117275844444453781
23114952 82 18340778030771390476
23227448 37 17831300862984121820
23402539 116 18262788700308314525
23419403 2 17694834848147651502
23557571 272 18186524293542380861
23558518 356 18127433188406676296
23559900 14 18042410136116160495
238 59 18053347047097495093
25 1 18130506417795097096
2748010 2 18262819461128105419
3323516 105 18271255957807357367
495365 180 18127670661923168357
5262128 65 17628653967502691919
58051976 378 18410288125271899509
5845 1 12470295183150544890
6138700 20 18340489942515955174
7364860 26 18264482884523566283
81228 2 17332213894566392050
81539 233 18411695495622939766
84936 31 17917434193941527253
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
391.76
6.55
3.37
1.26
3
2.45
-0.32
-3.27
0.68
-2.07
-0.3
-0.34
0.1
1.18
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
811.101
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
223.9
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
46
39
3
7
61
45
4
12
41
27
32
9
47
40
48
20
11
13
37
55
25
54
16
14
35
15
18
10
36
2
50
28
59
60
21
43
49
58
8
33
57
22
5
24
51
56
23
26
52
34
6
31
17
19
53
29
30
38
44
42
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
14 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
7 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 12 13 hydrophobe
6 14 16 17 18 19 20 rings
6 4 5 6 7 9 10 rings
20
2
0
2
0
0
0
0
1
6