19063106
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-6.3777
1.9934
4.7654
-1.7269
-3.5842
2.4175
2.2693
4.4063
6.4046
-3.1085
-1.6951
-3.7091
-2.2476
-1.1467
0.3795
-4.4173
0.9783
-5.8034
-3.8498
-6.6219
3.0642
-4.6683
3.2044
-6.0543
2.8828
4.2828
4.9881
-6.5966
2.1424
4.9133
2.7618
4.1487
0.5795
5.025
-3.1347
-3.7324
-2.2784
-0.6732
-4.7467
-3.1825
-2.2797
-1.5645
-1.4045
-1.5336
0.7744
0.714
0.5526
0.6896
-2.7771
-7.7026
-4.227
3.8458
3.828
2.5614
-6.6915
-7.0446
-5.6504
-7.2857
1.0633
5.995
6.8613
6.859
0.2606
0.2114
0.1272
5.5124
4.0907
5.6948
0.543
-3.7223
-3.8967
2.4736
0.3191
3.347
1.0199
2.1333
0.8994
2.7306
1.3478
1.504
0.0754
3.6693
3.5634
-0.7841
3.4425
-0.6559
-2.0202
-1.7641
2.1076
-3.1283
4.5795
-3.0001
-0.1723
-0.2747
0.9236
0.8281
-1.3501
-1.5267
-2.5988
-2.6875
-3.5437
-4.3814
3.5655
3.0115
1.58
1.1249
1.7304
1.3157
-0.7049
-0.2543
4.5596
3.8402
4.4708
2.7368
2.5928
4.3238
-2.1594
-1.6718
-4.09
4.678
4.5882
5.4657
-3.8627
1.8224
0.8281
0.0987
-1.229
-1.6264
1.8006
0.2173
-3.109
-2.9765
-4.5392
-5.3566
-4.5036
-3.6999
0.1621
0.045
0.1324
0.2496
-0.0115
-0.4563
-0.2921
-0.3151
-0.1717
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1.1916
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0.5452
0.8598
0.8838
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2.0932
1.5148
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1.3163
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0.2713
1.8723
1.36
1.5199
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-1.0019
0.3586
-1.4242
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1.6189
2.0925
1.9793
-0.1606
-0.0088
-0.253
0.4222
-0.9598
0.8557
0.0541
1.3648
2.0057
1.9828
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0122E14200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
151.126
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.86
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10622 236 18264200318872777002
11014199 57 18268149747565458534
11136131 41 18262789804927208912
11963148 33 18262513677269469794
12107183 9 18272102574189545953
12166972 35 17968665916857949726
13560911 43 18335699433987051762
1361 2 18193555799003055385
14394314 77 18342181076824034777
14904385 45 18260834748388307203
15001296 14 18336263547823608959
15250474 111 18341898528089617013
15320467 1 18338797943663876655
15400415 2 17761492891364882501
16067689 302 18051699043104839615
17492 89 18410853226761005172
19301676 85 17760358895491101167
19319366 153 18052252088140522508
20028762 73 18271812367216703076
21133410 171 17393838991832133987
23559900 14 18411407411293155185
23569914 152 17979880923652218429
25222932 49 18129096899770382077
3680242 22 18341060657321283083
463206 1 18268432510969054421
99344 41 18411697724922079813
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
652.21
16.75
6.67
0.95
14.12
0.14
0.25
10.08
-0.11
-6.24
0.41
0.5
-0.04
-2.94
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1388.736
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
364
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
50
28
37
47
34
59
56
6
9
30
12
52
61
11
46
42
62
25
5
26
44
51
21
27
24
10
14
8
41
7
29
49
60
58
22
55
19
40
17
39
15
57
18
48
45
13
31
3
16
32
23
4
2
35
33
38
54
53
43
20
36
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 -0.36
10 0.27
11 0.27
12 0.37
13 0.37
14 0.27
16 0.1
17 0.37
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.72
22 -0.15
23 0.37
24 -0.15
25 0.31
27 0.41
28 0.28
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 0.28
34 0.28
4 -0.81
49 0.15
5 -0.84
50 0.15
51 0.15
55 0.15
59 0.15
6 -0.84
60 0.15
61 0.4
62 0.4
7 -0.62
8 -0.62
9 -0.9
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 9 donor
4 6 7 8 21 cation
6 16 18 19 20 22 24 rings
6 25 26 29 30 31 32 rings
6 4 5 10 11 12 13 rings
6 7 8 21 25 26 27 rings
34
0
0
0
0
0
0
0
1
3