69233354 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 8 8 8 8 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 13 13 13 14 14 15 15 17 18 18 18 5 9 11 16 36 16 6 16 19 13 20 21 10 11 22 23 11 12 14 12 15 18 24 25 26 27 28 29 17 30 17 31 32 33 34 35 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 1 6 16 19 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 -1.9751 3.9347 -2.7986 -2.2559 -2.3813 -3.7156 2.8044 1.6112 -0.7819 4.1754 2.8416 0.3982 -4.8562 1.644 -0.7491 -2.4521 0.4639 4.0923 -1.6459 -3.5959 -4.0038 2.4052 2.1345 4.5892 4.873 0.3427 -5.7693 -4.6255 -5.0678 2.5759 -1.6655 0.4891 3.7158 3.4271 5.0831 -2.8636 -0.5611 -0.9255 2.6906 1.998 0.3782 -0.0657 1.18 -1.1221 -1.204 1.8367 -0.3549 -0.468 -0.1247 -2.5125 -2.5943 1.7515 -3.2485 3.3462 0.44 -1.0667 0.6072 1.4341 1.57 1.5963 1.4336 0.6111 -0.4808 -0.8108 0.8619 -3.0458 -3.1724 -4.331 3.6167 3.7835 3.7951 3.5844 0.5401 -0.2997 -0.7258 1.3717 -0.4427 -1.0444 0.0148 0.0054 0.3281 -0.1476 -0.106 0.2214 -0.0341 -0.1039 0.2187 0.1903 0.0031 0.0108 -1.257 -1.4768 -1.8604 1.0035 -0.7602 -1.1341 0.5961 0.3234 -0.5219 0.7868 0.3891 -0.2721 0.3004 -0.082 1.0025 -0.7406 -0.1102 -0.3269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04206ACA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.5425 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18337391668138528636 10608611 8 18191024491565968407 11370993 70 18409160047874880996 12173636 292 18337673143395054806 12403260 363 18339068320423839482 13583140 156 17458060482477986176 14123250 116 18059588974286755849 14250199 8 18196086651669091319 14466204 15 18264479582500480098 14508225 48 16974763820203360398 14787075 74 18339917242654254839 14790565 3 18341901783849069961 1741750 31 18339081622285416010 17834072 32 18193276514786823644 18186145 218 18127415553138803662 19930381 70 18409164390044833533 20510252 161 18195251237380113778 20645477 56 18263929998100057758 20671657 1 18336547110402533694 21524375 3 18334014964972291242 22749437 52 18409447011888419636 22959321 54 18410009957171892001 23227448 37 18122907804731281108 23557571 272 17980773941109262774 23559900 14 18193548978758675507 238 59 17757233073500010668 3071541 12 18267308629818484962 474 4 18338235955635053345 58051976 378 18341607088509334991 5939293 188 17976814290394663098 6333272 397 18409445894943370794 633830 44 18272092669118735159 7808743 9 18048596212342176504 7832392 63 17691968163735611267 84936 182 18271239426715774496 9981440 41 18336538412866562434 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 8.27 3.82 0.81 0.77 0.01 -0.04 -6.63 1.08 2.03 -0.11 -0.49 -0.22 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 704.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 45 33 24 25 75 72 78 34 40 65 37 67 22 69 16 58 26 39 73 17 29 62 38 4 7 35 53 76 28 82 11 43 30 52 61 19 56 13 70 51 71 57 10 2 63 27 74 49 20 6 3 41 59 42 77 36 80 18 5 60 14 66 15 32 21 79 46 54 44 23 81 12 47 55 48 31 64 68 8 9 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 11 0.42 12 -0.15 14 -0.15 15 -0.15 16 0.66 17 -0.15 2 -0.57 26 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 36 0.5 4 -0.57 5 0.34 7 0.06 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 13 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 6 8 9 12 14 15 17 rings 18 1 0 1 0 0 0 0 1 2