69406204 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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 4 9 25 9 5 6 9 7 8 10 15 16 11 17 12 18 14 19 13 20 13 21 22 23 24 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 4 1 5 6 9 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 1.0305 0.7539 1.6639 0.6402 -0.8762 1.5044 -1.7228 -1.411 1.0792 2.9951 -3.1043 -2.7923 -3.6391 3.8785 1.2995 1.2152 -1.3406 -0.7925 3.376 -3.764 -3.2096 -4.7147 4.9405 3.5629 1.041 -0.1279 1.7193 2.2624 0.04 -0.1385 -1.0334 0.9561 -1.3958 1.4475 -0.8047 0.7932 -1.5588 -0.4642 -1.6952 -2.0311 -1.0698 1.9449 -2.2758 0.1253 1.6444 -2.5381 -0.5915 -1.4766 -2.6495 2.6187 2.1553 -1.5146 0.4824 0.2026 0.0884 -0.5176 0.2644 -0.1917 -0.2197 -0.4802 0.1605 -0.2957 -0.1195 -0.0148 -0.1086 -1.5769 0.5011 -0.3272 -0.8936 0.3018 -0.5114 -0.1989 -0.0343 0.392 -1.7808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04230DFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.6355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17560794369347961322 10465860 71 18269295515985686278 11769659 78 18343580754566809799 12423570 1 9774477741789321105 12932764 1 17458613528453138991 14115302 16 17988931071815189563 14128692 85 18343309171026206926 14648413 74 18339364166192090177 14993402 34 18334856061323465159 15375462 189 18114747014634168122 15490181 8 17464262994810425764 15536298 74 18343302604221671340 16945 1 18129395812166406231 17804303 29 18273217465081968679 18186145 218 17895182342818643367 187816 3 17240777129517684242 20511035 2 17988356095563254886 20671657 53 18343029869466381102 207724 885 18335709295115392163 21501502 16 18272093850340132271 21524375 3 17248923681186788316 23402539 116 18198334061699172046 23552423 10 18335983176864398967 23559900 14 17987515910546624006 2748010 2 18338515360748711671 3250762 1 17027720552092680466 5084963 1 18273496767179598675 6992083 37 18268165162002734385 7364860 26 18271242845330452208 74978 22 18408599284154505427 81228 2 17978812116091564544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.32 5.57 1.96 1.24 0.36 0.52 -0.66 -2.54 0.48 -0.62 0.33 -0.64 0.24 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 566.54 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 25 14 2 37 34 15 30 29 20 33 6 18 10 35 19 27 31 4 12 32 23 7 38 5 28 17 13 22 8 21 16 26 9 3 11 24 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.23 10 -0.29 11 -0.15 12 -0.15 13 -0.15 14 -0.3 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.5 3 -0.57 4 0.43 5 -0.14 6 0.14 7 -0.15 8 -0.15 9 0.66 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 6 1 1 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 6 5 7 8 11 12 13 rings 14 1 0 1 0 0 0 0 1 1