3551314
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32
17
8
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6
1
1
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1
1
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1
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1
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15
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9
16
19
31
32
20
9
10
12
8
10
14
11
15
11
21
22
13
23
16
17
24
25
26
27
28
29
18
30
19
20
1
2
2
1
1
1
1
3
1
1
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1
2
1
2
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1
1
1
1
2
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1
1
1
1
1
1
2
1
1
1
17
13
30
18
19
20
3
1
2
5
10
1
2
3
4
5
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1.4106
4.8324
-0.9259
5.4638
2.5966
-1.4696
-3.7768
-4.1423
-1.8334
-2.4432
-3.1741
-0.1201
0.8173
-4.7898
-5.5638
0.3662
2.2125
3.1534
4.5415
2.8445
-2.1502
-3.4682
0.1913
-5.2726
-5.5502
-4.3352
-5.9252
-5.6816
-6.2019
2.4659
5.2482
6.4258
2.9444
-0.5271
1.8773
-0.9434
-0.5247
-0.4395
-1.1594
0.1421
0.8842
-1.4515
1.1481
-0.7058
0.3156
-2.2541
0.4907
1.5786
0.015
-0.3422
-0.6054
-0.4429
-2.4693
2.1662
-1.7182
-2.3858
-2.036
-3.2145
-0.0713
1.5546
0.2778
0.094
-1.0152
-1.1388
-0.1269
-1.6406
0.0283
0.5156
2.5861
-0.3507
-0.1282
0.1921
-0.0266
-0.3991
0.2401
-0.6188
-0.563
-0.187
0.4897
-0.2377
-0.8446
0.0653
-0.449
1.4552
-0.6504
0.4918
-0.8722
0.7868
-0.9438
-0.4541
1.3569
0.723
-0.3741
-1.8999
1.5042
0.2577
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0036305200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
56.8684
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.477
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10062212 137 18411979204752933647
11045977 3 17203604895855188923
11046707 91 18408885144218738591
11140007 195 17632295674905359192
11545043 162 17846217773865630923
12236239 1 17894635833240220055
12553582 1 18261382343400491283
12633257 1 18412834581860232769
12788726 201 18115025178143919617
13140716 1 18341899640559804953
13288520 33 18411705374132077863
13675066 3 17704070720235256295
13862211 1 18411418410303545247
14178342 30 18059025990521572251
15196674 1 18341054124618211645
15375462 189 17967527952530241368
15536298 74 18270400615134084532
15537594 2 18040155102302890723
16945 1 18412263900770506525
17349148 13 18202277018319035933
17492 89 18124032592553343471
17804303 29 18343586256694053645
1813 80 17822283621963811812
18186145 218 17967807306062081109
18222031 100 18342727551024081927
18785283 64 17130688648208993824
200 152 16805322167596428220
20028762 73 18058730355054707015
21033648 29 17131256979044208811
21267235 1 18339935900071329415
2255824 54 17895759628808539388
22950370 63 18408325467020048566
2297311 6 18200607912449766748
23175994 123 16845577499859913625
23366157 5 18044094785314240772
23402539 116 18343580737882657239
23557571 272 17987526922151746269
23559900 14 18272370901273993093
23622692 118 18129653253287123639
2838139 119 14620237369990399881
312423 11 18265342883595482973
335352 9 18412268329182469349
3411729 13 18197210563296915048
351380 180 15697998513820809619
351380 3 18113620084103920875
5104073 3 18270972370402972409
7364860 26 18198343055688172500
7970288 3 18409163324861652870
8863177 126 17752503198538609443
9709674 26 18120658186982411075
9981440 41 17401485343325530849
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
392.65
10.98
2.07
1.21
0.06
1.12
0.65
-4.86
0.57
-0.81
-0.14
1.62
-0.29
-0.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
841.908
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
218.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
6
7
3
2
5
8
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.03
14 0.14
15 0.14
16 0.49
17 -0.18
18 0.08
19 0.62
2 -0.57
20 0.49
21 0.15
22 0.15
23 0.15
3 -0.62
30 0.15
31 0.37
32 0.37
4 -0.8
5 -0.56
7 -0.14
8 -0.14
9 0.31
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 3 6 9 12 13 16 rings
6 6 7 8 9 10 11 rings
20
0
0
0
1
0
1
0
1
2