57812800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 12 7 9 11 23 11 13 24 13 7 8 15 10 11 9 13 14 16 17 12 18 19 20 21 22 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 11 3 1 8 6 9 13 14 1 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 -0.5587 -2.8846 -1.3658 3.6105 2.7164 0.2368 -1.0028 1.2794 1.2133 -1.8572 -1.7398 -2.2311 2.5836 1.1431 0.1169 1.6641 1.6982 -1.3219 -2.7827 -2.8083 -2.8564 -1.3542 -3.3817 4.4775 -1.4953 -1.1195 -0.2988 -0.5405 1.5501 0.6319 -0.0256 -0.387 -1.2731 0.9318 -0.4779 2.1678 0.336 -0.9631 1.1479 -0.801 -2.24 1.2525 0.4495 1.924 2.8241 2.7508 -1.4234 -0.0845 -1.3504 0.5111 1.9996 0.3654 0.2055 0.0433 -0.3761 0.1683 -1.068 -1.1963 0.8501 -0.3984 0.2458 1.0922 0.9136 -1.9477 -0.9047 -2.1001 -1.5368 0.4986 -1.0139 -0.1007 1.3003 0.4163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372274000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 18188479173650260703 124424 183 18189323581595643390 12932764 1 18342735273654776740 13024252 1 17095514115331086375 13839132 238 18116151056617707901 14817 1 17678202433006813103 15219456 202 18268997492357461407 15279308 16 18338232670022112044 15775835 57 18200033000769949340 16945 1 18335150829134338127 17844478 74 18337115656254716803 19973954 147 18260828211184156004 20645464 45 18188492354683358621 20653085 51 17914613852496480269 21028194 46 18060133262912710950 21524375 3 18046612418086750917 21930827 45 17825410491314583797 21947302 44 17981317889942795693 23402539 116 18262224569961443743 2748010 2 18129388094263195526 3248919 1 17313376855654486412 369184 2 18260542346518409354 5084963 1 18130779109742989942 68250623 7 18117541947664854539 81228 2 17822591433932734065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 242.93 4.36 1.73 1.33 2.78 0.28 0.33 1.06 0.57 -0.47 -0.59 -0.83 -0.22 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 481.616 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 145.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 8 16 17 28 20 29 15 11 21 12 9 26 7 19 4 27 24 10 23 22 6 25 18 5 3 13 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.46 11 0.66 13 0.66 15 0.36 2 -0.65 23 0.5 24 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.9 7 0.56 8 0.33 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 11 anion 3 4 5 13 anion 5 1 6 7 8 9 rings 13 2 1 1 0 0 0 0 1 1