69531457 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 2 3 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 6 14 8 17 18 36 18 6 7 8 9 12 19 20 10 11 13 11 21 22 23 24 25 16 26 15 27 28 29 30 31 18 32 33 34 35 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 9 26 16 18 32 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 0.0798 -3.7749 4.8258 4.6351 -1.8545 -0.4723 -2.7248 -2.4269 0.3374 -1.6171 -0.235 -3.19 1.7837 0.4585 1.6261 2.6889 -4.2725 4.1325 -3.6003 -2.2203 -1.9897 0.378 -2.3477 -3.7743 -3.8261 2.116 0.7371 -0.3853 1.9304 2.4823 1.3631 2.3833 -5.3609 -4.0734 -3.9043 5.7951 1.7525 -0.9837 -1.2126 -0.3131 0.4041 0.5233 1.6173 -0.848 -0.61 -1.9812 -1.8621 2.0887 -0.5147 2.5037 3.3983 -0.9011 -2.3011 -0.7603 1.3978 2.4437 -2.9853 -2.7585 2.2891 3.0094 1.3422 -0.0706 1.8482 3.1254 4.0056 2.801 4.0636 -1.3287 -2.2222 -2.96 -2.7157 -1.1406 0.661 -0.0733 -1.2057 0.8821 0.2957 0.4418 0.379 0.0717 0.3637 -0.0064 0.1393 -0.9948 0.5124 -0.4892 -0.1314 -0.4116 -0.2993 -0.1349 1.0037 0.8923 -0.177 0.0796 -1.6635 -0.8973 -1.4817 1.4482 -1.3231 -0.8019 -0.9885 0.1993 0.6975 -1.3611 -0.391 0.5528 -1.2439 -1.0729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424F74100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18126292939441475937 10498660 4 18337675205211172790 10756046 5 18336829796296206493 10989021 7 18338800129622498864 11132069 177 18339923710616279888 11578080 2 17242702451544972260 11680986 33 18046632484004808379 13140716 1 18410583907190978881 14790565 3 17907022772394637073 14955137 171 18121529918977241721 15196674 1 18411138039481387672 15536298 74 18270400619602949912 16945 1 18335412500407354115 20739085 24 18046933708037627267 20871999 31 18408323263427493327 21029758 11 18342171189502850897 21029758 27 18334023812667802363 21339142 51 18336829693053142557 21501502 16 18340214106277227897 22182313 1 18265029483879350421 2334 1 18337950211830485841 23366157 5 17969783179965705548 23402539 116 18339919321312859590 23419403 2 17916563440988808928 23557571 272 18271536316541230414 23559900 14 18341043133390576408 23566358 2 18338230586826090076 2748010 2 18339628019181989353 3071541 250 18268153226298888849 34934 24 18190736444972673528 350125 39 18410016550664492993 4175511 318 18042123159059308381 43471831 8 17473262553592699360 59554788 170 18264208183342855399 59554788 191 18410851075098480317 7364860 26 18125159583128262368 81228 2 18268446658796926226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 7.75 3.25 0.85 5.24 2.46 -0.08 -3.96 -1.38 -1.03 -0.48 0.29 0.07 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 711.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 2 3 10 7 5 8 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.15 13 -0.18 14 0.28 16 -0.14 17 0.28 18 0.71 2 -0.36 21 0.15 22 0.15 26 0.15 3 -0.65 32 0.15 36 0.5 4 -0.57 5 -0.14 6 0.08 7 0.14 8 0.08 9 0.03 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 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 6 5 6 8 9 10 11 rings 18 0 0 0 1 0 1 0 1 1