25699331 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 4 -1 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 15 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 12 18 16 23 13 26 27 27 28 12 19 28 29 48 11 12 15 11 14 17 32 14 16 33 27 34 35 20 20 36 19 21 22 37 24 38 25 39 28 40 41 25 42 43 30 44 45 31 46 47 49 50 51 52 53 54 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 12 15 11 32 10 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -4.1016 4.1958 3.0213 -2.2586 -3.4273 6.7804 -4.5673 7.3493 -2.2637 0.2123 -1.1977 -3.6244 2.2999 0.9613 -1.912 2.8896 0.8019 -5.7229 -5.777 2.1405 -6.8648 -7.019 5.07 -8.0813 -8.1597 3.1547 -2.596 6.4783 8.7537 4.4806 8.9837 -1.3465 0.4991 -0.8483 -2.2721 0.2306 2.5839 -6.8111 -7.0916 5.084 4.7384 -8.9772 -9.1146 2.3328 3.117 9.266 9.1431 6.9941 5.3103 4.5458 4.6108 8.4868 8.5911 10.0535 -0.4647 0.89 -1.3282 3.0302 2.8066 0.2452 -0.1977 0.5737 0.1501 -0.0157 -0.3326 -0.1455 -0.5273 -0.8278 1.1105 0.5856 1.0971 -0.7002 -0.5148 1.3979 -1.0257 -0.6608 0.9186 -1.1643 -0.9848 -2.6983 2.4504 0.5402 0.2556 -3.2214 -1.2415 -1.0231 -1.6909 1.3093 0.6752 1.7402 2.2727 -1.1674 -0.5227 1.9331 0.2127 -1.416 -1.0967 -3.2692 -2.8154 0.7112 0.706 0.8243 -2.6478 -3.1134 -4.276 -1.7121 -1.7075 -1.4624 -1.7094 0.407 1.602 -0.0333 1.9201 0.8399 0.8133 -1.391 0.1437 -0.3345 -0.5992 -0.0982 0.7689 0.5171 1.2961 0.1692 -0.9342 -1.1719 0.2129 -0.6822 -1.9215 0.868 -0.7198 -1.2487 0.1279 1.2287 1.0377 -0.3133 -1.2751 1.7386 -1.2589 -1.4251 0.9913 1.4439 2.2373 -1.5992 -1.1499 -2.9965 1.9431 -1.1334 -1.4923 -1.8103 0.6341 1.674 0.1384 -2.1281 -0.3559 -2.3092 1.3117 2.8263 1.4801 -0.4042 -2.1689 -1.1948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0188240300000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17346321513450912695 10670039 82 18202847634219614961 11315181 36 15791730811317077301 11719270 70 17676478458988756354 12788726 201 18273494555593117025 13533116 47 18408877421757173715 13540713 5 18118964694362928768 14118638 360 18336827502904599722 14294032 229 17702396065796431065 15021287 119 11600004353992436811 15064986 266 17967815995245215817 1577012 14 18336828589336348569 18608769 82 16056880242808241351 19315958 150 11530472325242236976 2026 5 17417260823519513286 21065198 48 18338234864681776929 21267235 1 18272374191187410161 23559900 14 17968093183412185033 23576562 1 16661782152919608134 24771293 8 14634863128970662831 3633792 109 17894905192589039635 4073 2 12324243867079263496 44880568 143 16371276719753815287 45266715 3 16805599231694844906 504579 68 18409166610515967454 6523845 18 16128653033486224838 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 25.86 2.35 1.68 15.15 0.07 0.05 8.52 10.81 1.16 -1.44 -0.39 0.23 -2.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1268.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 41 59 65 13 31 40 17 34 52 9 12 23 56 45 63 60 37 28 53 24 29 57 22 44 16 25 67 39 18 19 62 50 8 38 26 54 47 11 14 49 64 30 61 43 36 51 55 48 27 4 58 10 15 46 7 33 32 42 20 66 1 3 21 35 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.08 14 -0.15 15 0.03 16 0.08 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.28 27 0.91 28 0.57 29 0.3 3 -0.36 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 42 0.15 43 0.15 48 0.37 5 -0.9 6 -0.57 7 -0.57 8 -0.73 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 27 anion 5 1 7 12 18 19 rings 6 10 13 14 16 17 20 rings 6 18 19 21 22 24 25 rings 31 0 0 0 1 1 0 0 1 2