9574101
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10
69
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52
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55
34
67
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34
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12
7
21
11
36
2
1
17
6
20
22
41
1
1
10
-1
5
34
32
9
2
1
2
5
10
1
2
3
4
5
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69
-1.6017
0.1988
1.1916
0.6449
5.2438
-2.2528
-1.5083
0.3131
5.6439
4.4554
-3.7213
-2.6291
-4.2305
-4.8747
-5.3611
-6.0043
-1.8641
-6.5017
-2.8212
-2.7655
-2.1104
-0.3552
-0.703
0.4346
1.7367
2.5111
2.7873
2.9534
2.3196
3.5058
3.6718
3.9481
3.0476
4.6974
-3.3066
-3.0677
-4.5901
-3.424
-4.5308
-5.2729
-2.2709
-4.9703
-5.7412
-6.8348
-5.6513
-6.986
-7.2624
-3.834
-2.1631
-2.327
-3.733
-0.9394
-0.2709
-1.301
-0.2108
1.9122
2.068
2.4476
2.7443
2.9928
1.977
3.7146
3.9856
3.9176
2.3817
3.3816
6.1681
5.8734
4.9464
0.8414
3.3328
-2.178
-3.1892
-2.961
1.7237
-1.5482
3.5842
-1.4289
-1.8064
-1.1261
-0.6223
-2.5028
-0.117
-3.0046
-0.6227
3.1194
-1.9951
1.7366
3.2661
0.7093
3.3551
-1.37
-2.3603
3.8222
2.547
2.0634
1.8455
-3.0491
0.8783
0.6604
0.1768
-2.7217
-1.0588
-1.2341
-0.5706
-2.4506
-3.2447
0.8438
0.0783
3.6572
-3.2001
-3.9574
0.0922
-0.6795
-1.9083
-2.3561
1.3352
1.2885
3.7632
3.7355
-1.4469
-0.3645
-1.5645
3.5646
4.4938
4.3538
2.6009
2.2093
-2.9057
-4.0896
0.5273
0.1272
-3.3708
-2.841
-1.6789
-2.2915
-0.8412
-3.381
-1.4449
1.8683
2.4648
0.4657
-2.2476
0.5723
0.1598
-0.4294
-0.1908
-2.2213
-0.8013
0.1401
-0.353
-0.8827
-1.2484
-1.777
0.5824
-1.3337
1.9053
1.8144
-0.3328
0.7644
1.3615
1.3408
-0.5067
-0.6753
-1.9543
0.4462
2.5968
-2.1115
0.2889
-0.9899
3.883
-1.1543
-1.8147
1.1408
0.6828
-0.3729
-1.2814
0.1213
-0.2837
-2.2546
-0.8628
-1.7613
-2.814
-0.3533
-2.035
1.9845
2.6547
2.6848
1.5999
-0.68
1.4048
2.2585
-1.2995
-1.3548
0.3932
-2.8357
1.4484
1.744
2.6194
-3.1187
1.182
4.0161
4.7441
3.8812
-0.2923
0.6031
-3.0722
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
009216D500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.3366
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.896
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10653451 467 16891471407394040379
10675989 125 18192426600931088153
10693767 8 17986943249735496263
11285246 1 18263382389632921018
11513181 2 17188412664304932846
12107698 1 18343586256762554404
12422481 6 16914853377626470281
1361 2 17841715406693232767
14866123 147 18129956576836477553
14931854 50 18263089949747109756
15420108 30 17694236473721029305
17909252 39 18060145353425120854
19311894 1 18054521209599081228
20775438 99 17553182703599211487
21796203 349 12708731469757522353
354706 35 18119826934970151734
3729539 64 18267870678123744847
437795 70 18053971488361437294
513532 50 18340475755959356410
56611832 218 17042885162393200319
56633871 153 18056782943434933685
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
645.45
12.25
5.52
2.8
8.1
1.9
-1.6
-9.55
9.13
-1.9
-2.48
-2.54
-2.02
-3.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1333.229
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
368.2
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
33
2
39
34
16
43
48
20
8
47
13
21
23
26
22
25
9
45
5
24
41
15
46
11
29
36
7
4
30
38
35
32
42
31
28
44
6
18
40
49
27
10
12
17
3
37
14
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.57
10 -0.51
12 0.33
17 0.28
19 0.22
2 -0.57
21 0.57
22 0.58
23 0.33
24 0.66
25 0.44
26 -0.14
27 -0.15
28 -0.15
29 0.28
3 -0.43
30 -0.15
31 -0.15
32 0.09
34 0.41
4 -0.57
5 -0.34
52 0.36
55 0.37
58 0.15
59 0.15
6 -0.51
62 0.15
63 0.15
67 0.4
68 0.4
69 0.4
7 -0.9
8 -0.73
9 -0.85
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 anion
1 7 cation
1 7 donor
1 8 donor
1 9 donor
3 9 10 34 cation
4 6 17 19 20 rings
6 11 13 14 15 16 18 rings
6 26 27 28 30 31 32 rings
34
2
2
0
1
1
0
0
1
6