5464304
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56
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1
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19
14
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17
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56
1
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7
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11
12
1
1
8
7
13
10
31
2
1
9
1
14
7
32
2
1
10
5
8
15
33
1
1
14
2
16
9
38
2
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
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13
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56
-0.6497
1.3696
0.4442
2.9713
-4.1292
4.8641
-1.956
-1.961
-0.9911
-2.7122
-3.4217
-1.3935
-0.569
0.3051
-2.0314
0.0986
-4.3351
-1.46
-0.7392
-5.0223
-0.9001
-0.1948
-0.29
2.5536
3.3052
0.9742
3.1497
4.1509
3.8668
4.703
-2.5412
-1.5187
-2.691
-3.801
-3.4977
-0.6599
0.066
0.6374
-1.1963
-2.716
1.0236
-0.545
-4.1886
-5.3745
-4.8837
-4.8823
-6.0669
-0.9159
0.1196
1.7643
0.1822
1.4324
2.5042
4.2982
3.7766
5.285
1.0129
-0.5473
3.5475
-2.0388
-1.2306
-1.3429
-0.5089
-1.7933
-0.4091
-1.4748
-0.1788
0.6262
-2.4033
-1.2546
-0.3217
-2.5854
-0.1093
0.7929
1.5025
-1.1456
1.9616
2.669
2.8997
-1.2081
-0.7845
4.7299
0.4892
-1.6643
0.8572
-0.0872
-2.5556
-0.7251
-2.3801
-0.9574
0.7692
-3.3794
-1.7855
-1.4511
-0.7641
0.0917
-3.1496
-3.2238
0.8493
-0.1119
-0.2272
-2.0025
-1.1773
2.1522
3.7832
4.4897
5.3415
5.3238
1.2224
-2.6788
1.8531
0.1504
-2.203
-1.2979
-1.2422
-2.0113
0.9451
1.7124
-0.8481
-0.0171
-2.0449
1.3115
-1.2176
-0.0734
0.1599
-1.9366
2.1302
-1.2088
0.0214
1.2951
-0.9177
2.0954
1.8104
-0.4325
0.948
-1.2196
-0.0112
-0.638
0.4803
0.6098
1.6134
2.1868
-0.5612
-2.9544
1.933
-1.8933
-1.7658
0.6512
0.804
-2.965
2.6897
2.8774
-1.0624
-1.8284
0.5344
-0.3304
2.6746
2.7634
1.7655
2.8801
1.4287
0.0813
-0.193
-1.4353
0.009
0.255
2.032
3.0711
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005360F000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
119.9539
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
57.851
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10930396 42 17906971284652721416
12403814 3 17631999888791734323
12422481 6 17915203268433986745
12553582 1 18340487863192426492
12633257 1 18131625716759439610
12788726 201 18115316574642569140
12895837 130 13109806511206564226
133893 2 17904461249666502565
13782708 43 17896902026650546587
14142880 1 18058438816446628225
14840074 17 18197208364336852544
14856354 85 18408317805679867178
15297060 5 17343518979451906920
15475509 35 17098079375101918667
15840311 113 17131007369363478987
16945 1 18269009703408452719
17909252 39 14421837316718030201
1813 80 18409457998250901361
18393751 57 18060127774224809090
18981168 100 17200223734391273702
20600515 1 18410015437724150561
21304253 335 17416989261184422065
21304303 282 17319830782493275765
21421861 104 18050598362675376625
21756936 100 14692273063821552386
23227448 37 13973382725595273562
23419403 2 17409044391472058007
23559900 14 18128282097118979015
3187 122 18338796715197728472
3493558 16 16770997488978278009
35225 105 17463713995090214560
392239 28 18272650147131470707
394222 165 17766023939832095473
469060 322 18127102317147971246
484985 159 16882419785761392250
6287921 2 17203059508096900742
70251023 43 17700409183464852551
9981440 41 17694747785065716470
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
583.95
7.77
3.69
2.38
3.42
4.54
0.19
-4.31
5.58
1.28
-1.16
0.09
-0.26
0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1312.053
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
303.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
17
4
28
27
5
12
26
25
29
20
11
2
24
15
8
16
22
18
9
7
10
3
13
6
19
21
14
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.36
10 0.27
12 -0.14
14 0.28
15 0.14
17 0.27
18 -0.14
19 0.08
2 -0.43
20 0.27
21 -0.15
22 0.08
23 -0.15
24 0.63
25 0.09
26 0.28
27 -0.15
28 0.16
29 -0.15
3 -0.36
30 0.16
4 -0.57
48 0.15
49 0.15
5 -0.81
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
7 0.14
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
5 1 7 9 12 19 rings
6 12 18 19 21 22 23 rings
6 5 7 8 10 11 17 rings
6 6 25 27 28 29 30 rings
6 7 8 10 12 15 18 rings
6 7 8 9 13 14 16 rings
30
5
5
0
0
0
0
0
1
1