24139 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 11 12 8 24 10 25 12 26 13 27 14 9 14 23 9 10 16 12 17 11 18 13 19 20 21 22 15 28 29 30 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 10 9 16 2 1 9 7 12 8 17 2 1 10 3 8 11 18 1 1 11 1 10 13 19 1 1 12 1 4 9 20 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 25 26 27 28 29 30 1.5536 -0.9387 1.8248 -0.2497 4.2672 -3.3136 -1.9991 -0.1443 -0.7093 1.3069 2.1439 0.2569 3.5692 -3.1907 -4.3771 -0.2184 -0.8703 1.3288 2.198 0.3264 3.5841 4.1061 -2.0162 -0.8844 2.6702 0.1142 3.7848 -5.298 -4.4001 -4.3168 -1.1549 2.1052 2.4352 -2.6281 -1.0532 0.4968 -0.4939 1.0837 -0.2805 1.2499 0.0347 -1.4118 0.1081 -0.084 -0.4072 1.2305 -0.2897 1.3876 -0.0543 -1.5361 0.138 0.9793 -0.9067 1.9977 2.6412 -3.3545 -1.8241 -0.2929 0.2759 -1.4384 0.2827 0.3134 -0.435 0.2944 -0.1176 1.1365 -0.5092 -0.293 0.1141 0.1633 -0.2443 -0.2538 0.294 0.0613 -0.807 -1.3776 1.201 1.252 -1.3378 -1.3421 1.3886 -0.0904 -1.4377 1.2783 -0.0024 -0.2398 0.2272 -0.2286 -1.6604 -1.1667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005E4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.6789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408323284859975671 10967382 1 18410292536224125622 11132069 177 18342450448139403610 11471102 20 18408599283769286348 11680986 33 18265617774244975536 12032990 46 18409733962631616214 124424 183 17894629253577240867 13140716 1 18265330797309709362 13380535 21 17973734858962319924 13690532 89 18410289207545518870 13862211 1 18410004412754695914 14115302 16 18040443217293694638 14251717 144 18411414029610690695 14911166 2 18408887351879557558 14993402 34 18409448089756042078 15848702 151 17775010029090423054 16945 1 18408889533364091574 18175812 5 17531246201273824855 18186145 218 18411422842741157317 18511873 20 18343302591067679262 193761 8 17833551571590646902 200 152 18201991149791131117 20201158 50 18261110755718181275 20510252 161 18272366422097948400 20511035 2 18055071231727075014 20645477 70 18335977657799625935 20671657 1 18191875732472400132 21029758 27 18187093836407589164 21501502 16 18049159161836161790 2334 1 17977667837745544054 23402539 116 18342448210751638406 23402655 69 18339910521225485877 23463225 33 18410012147684386220 23493267 7 17168139005897995465 23557571 272 14764635218074196139 23559900 14 18269562796860692668 2748010 2 18050292758361257030 3286 77 17417802976344026305 43471831 8 18191302676619303762 528886 8 18411412934167261339 53655031 270 18340207401379331889 63268167 104 18341331210090931345 7364860 26 18270398429454822688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 268.5 6.52 2.06 0.76 1.78 0.13 -0.04 -0.85 0.35 -0.76 -0.04 0.41 0.05 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 31 17 10 21 20 2 26 11 13 19 16 18 6 29 28 30 12 8 14 4 9 24 25 27 15 22 5 3 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.28 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 15 5 5 0 0 0 0 0 1 2