57167077 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 16 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 16 16 17 17 17 5 6 7 18 18 18 18 12 10 12 14 12 15 16 11 19 20 13 21 22 17 23 24 15 25 26 27 28 29 30 31 32 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 31 32 -1.8269 -3.0074 -1.9996 -3.8816 -0.4845 -1.5563 -2.5014 1.6641 1.2179 1.5361 2.3604 0.7445 1.937 2.7427 2.4601 0.5266 2.7793 -2.7109 1.8737 0.4803 2.2384 3.4231 0.8804 2.045 3.5689 2.9759 -0.0128 -0.1795 1.2424 3.8376 2.6807 2.4573 -0.6168 0.7261 1.9418 0.9479 -0.3232 -0.4438 -1.7879 -0.3738 -2.0596 0.9384 2.0409 -0.8932 2.2446 -1.2219 -2.2894 -2.9451 3.311 0.804 0.7758 1.2202 2.9738 1.7737 2.5332 1.3151 -0.9416 -3.1923 -2.355 -3.5579 -3.5927 3.0313 4.2741 3.4427 -0.4116 1.4632 -0.0438 -0.5233 0.4477 -1.8246 0.111 -0.6966 0.5739 -1.4272 -0.759 0.1232 0.6956 -0.7713 0.0333 1.4888 1.3772 0.1434 -2.4568 -1.4611 -1.321 -0.7959 0.7393 1.2643 -1.3955 0.2983 2.2346 0.9224 2.0028 1.3828 0.8662 2.415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03684CE500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.1822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17329714223784781654 13132413 78 18194403290919489004 14178342 30 18262797513871486261 15490181 8 18046067322390948030 15852999 172 17827334872744117790 16945 1 18188494545027210335 17357990 137 17630348349465306273 18410436 195 18194680359190941662 18981168 100 18260537927260962021 20559304 39 18264774255210032055 20671657 1 18342740701902894097 21524375 3 18197218272567259204 23419403 2 14645201742306705614 2748010 2 18188220912671331607 2803657 2 17912664409616737656 305870 269 18338227288623340316 474 4 18269825557825968728 495365 180 18115014230683290309 568465 68 17679047931415265754 57003041 12 18197228155170891633 7364860 26 18341892974401030068 74978 22 18411699842425430911 7832392 63 18270401568600577806 81228 2 17322969196737588930 84936 182 18341897419782300512 9981440 41 17696739331620879376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 324.89 5.17 3.57 1.38 2.82 0.27 -0.01 -3.14 0.14 -2.71 1.63 -0.25 -0.13 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 643.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 3 16 15 32 12 34 23 36 35 20 33 29 27 22 37 31 28 9 38 2 25 19 39 11 41 21 18 17 26 5 24 30 40 10 6 7 8 14 13 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 1.38 10 0.51 12 0.9 14 0.2 15 0.2 16 0.51 18 1.13 2 -0.34 25 0.15 26 0.15 3 -0.34 4 -0.34 5 -0.28 6 -0.65 7 -0.65 8 -0.76 9 -0.76 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 3 8 9 12 cation 5 8 9 12 14 15 rings 18 0 0 0 0 0 0 0 1 1