3609942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 25 25 26 26 27 27 28 28 29 29 29 30 14 29 14 5 7 15 11 22 22 8 9 10 11 14 31 12 16 13 17 32 33 13 18 19 25 26 20 34 21 35 23 36 24 37 23 38 24 39 40 41 27 42 28 43 30 44 30 45 46 47 48 1 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 7 11 14 31 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -5.9625 3.4996 3.0896 -0.8399 -0.7249 -1.6989 0.5209 1.4687 0.686 0.8973 0.6303 1.176 1.3106 2.7652 -2.0494 0.4299 0.8834 1.4198 1.721 0.6756 1.2965 -1.2489 1.168 1.7135 -2.1621 -3.1951 -3.3633 -4.3964 4.7699 -4.4805 1.7198 0.5826 0.993 0.048 0.5639 1.7913 2.0356 0.4839 1.2969 1.3509 2.0301 -1.351 -3.1675 -3.4173 -5.2581 5.4036 5.2523 4.6352 1.8954 -0.5801 -1.8263 -1.1228 -2.5458 -4.1954 -0.5262 -1.7349 0.625 0.1463 -2.7099 1.7727 1.4788 -1.405 -0.4094 0.6471 -0.3837 2.9454 2.2856 1.8293 0.4307 -3.4331 2.9665 1.7514 0.877 -0.9545 1.5845 -0.247 -0.1842 1.0227 -2.2487 -2.455 -3.7394 -0.2245 -1.4035 3.8354 3.3114 1.8715 0.0393 3.8761 2.3672 1.3541 -1.9344 2.5693 -0.6957 -1.0615 0.4686 0.373 -0.1853 -0.1086 -2.01 0.0127 -0.4513 1.171 0.0322 -0.2317 -0.9645 1.3515 -1.0467 -0.2966 1.1156 -0.9081 -0.0347 -2.3275 2.633 -0.9936 2.1649 -3.0277 3.6885 0.4214 -2.3679 3.4563 0.5358 -0.6539 0.4895 -0.7003 -0.6353 -0.1286 0.7077 -2.1105 -0.9579 -2.8466 2.8181 -0.4967 2.004 -4.0966 4.7023 -2.9339 4.2942 1.0656 -1.1235 0.9467 -1.1879 -0.7962 0.0971 -1.5673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0037155600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.7464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18195536006870858636 11578080 2 17770231761903855184 11640471 11 17607519426067326413 12107698 1 17678189380596250955 13134695 92 16988272071615483272 133893 2 16156780920378918844 13583140 156 17199665513465929400 13965767 371 18117811426808710641 14713325 29 17395606203269674276 14787075 74 17988924427521862148 1601671 61 18187364268696256517 16945 1 18336001795500096078 17492 54 17897191072741262222 17980427 26 17486172748242256090 18681886 176 18260833709116574877 20600515 1 18340500988839284670 20691752 17 18118656908021092379 21033648 29 18339346514362287817 21330990 113 18339074887787388228 21756936 100 16837932789060621960 21860390 5 17202743961034095017 22149856 69 18342179999815631491 229495 10 15451204032284165502 23419403 2 17840834453403650040 23558518 356 17680439036915228527 23559900 14 18131339822245478921 3380486 77 18046932397572013638 3493558 16 18342462586160886536 350125 39 18119268378420555879 497634 4 17482288015676572902 5845 1 14065782569079039496 9981440 41 17034462868911235980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.57 6.81 3.76 3.05 9.38 2.4 1.89 -1.97 -0.99 0.26 -0.52 -2.96 -1.95 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1313.067 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 4 6 2 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.14 11 0.36 14 0.66 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.68 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.18 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.41 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 6 -0.56 7 0.66 8 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 6 acceptor 3 5 6 22 cation 5 4 5 7 8 11 rings 5 7 9 10 12 13 rings 6 10 13 17 19 21 24 rings 6 15 25 26 27 28 30 rings 6 9 12 16 18 20 23 rings 30 1 0 1 0 0 0 0 1 1