49790448 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 10 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 23 7 9 11 11 15 31 9 14 7 8 27 28 11 29 9 10 12 13 16 17 14 30 34 18 32 33 19 35 20 36 21 22 23 37 23 38 24 39 25 40 26 41 26 42 43 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 2 6 11 29 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 37 38 39 40 41 42 43 3.8617 -0.1444 -2.4048 -2.5767 1.4495 0.393 -0.6249 1.204 0.8755 2.2104 -1.9532 2.6099 2.8393 2.429 -3.8763 3.6171 1.9894 -3.7387 4.004 2.3763 -3.7344 -3.6147 3.3837 -3.6062 -3.4864 -3.4822 1.0065 -0.0536 -0.7875 3.6362 -2.1112 -4.3685 -4.4905 2.8998 4.1107 1.2016 4.7903 1.8837 -3.8333 -3.6146 -3.6034 -3.3891 -3.3822 4.6275 -3.4069 -2.4612 -0.8961 -3.6098 -1.1349 -2.28 -1.5874 -2.8815 -0.952 -1.9014 0.4019 -1.6555 -2.9631 -0.3667 0.635 1.4757 0.7932 1.9415 2.7823 0.5731 2.0897 3.0152 1.6495 3.166 2.9458 -1.1182 -0.1498 -2.6066 -1.2118 -0.5039 -0.0558 -1.1576 -3.5392 -0.1907 1.3116 2.1081 3.6093 -0.4307 2.2739 1.4782 4.1755 3.7839 -0.7919 -0.6592 0.1599 -1.555 1.0933 -1.3643 -1.423 -0.2167 0.1222 0.4796 -0.8357 0.1706 1.5055 1.7691 -1.21 -0.7658 0.8093 -0.2632 -1.0635 0.5117 1.1142 -0.7626 -0.4246 1.9922 0.1152 1.4927 -2.2714 -1.2046 -2.4573 2.095 -2.3684 -2.1381 -0.7643 2.5594 -1.2731 1.5408 -1.7953 1.0168 1.5178 -1.8337 3.0647 -0.2735 2.1762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BDF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.4815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339357599810398635 10291535 26 17472701802942400792 10483366 6 17697063365497377694 10940486 97 17916009179902590102 12156800 1 16537143812528362601 12293681 4 17545602718182707552 12422481 6 17905858437515741386 12633257 1 18048593720970344875 12788726 201 17762050347763949088 12978246 48 18341890745450601985 13122387 1 18199187274470371833 13583140 156 17970071054617397195 13590594 115 17976257942133049490 14251757 17 17416155873740161204 14289585 56 17968384459547178524 14790565 3 18408600379824671248 14955137 171 18190174595317279402 15003188 8 17405973077617542145 151778 21 18340216172035470505 15475509 8 18270686347346746726 17093844 170 16539039941626333976 17921350 177 17610331650013867469 19311894 1 18129958839719584388 20465049 17 18197521582883331356 20739085 24 18051117113110337634 21860390 5 18121220870194296450 21864079 5 18342457015365828501 22749437 52 17772456903451366441 235170 7 12677736812522124513 3534868 343 17985232306384698719 38570 142 18263945331254598342 469060 322 17681558357285244571 474 4 18126561211735885623 474144 1 18341048506410936449 5048184 11 18342742905564320057 5081480 168 16983802449753707231 5895379 119 18060132129146846338 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.24 8.7 5.78 1.66 3.81 1.49 -0.36 8.76 -0.19 -3.61 -0.38 0.6 -0.34 -3.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1129.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 59 39 49 54 43 6 20 11 44 52 26 41 60 50 53 24 35 56 37 38 31 29 51 46 48 13 47 27 45 17 33 23 42 4 28 36 55 57 30 16 34 40 8 9 10 12 5 22 18 58 2 3 15 14 32 21 25 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 11 0.57 13 -0.15 14 0.16 15 0.44 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.15 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.14 7 0.34 8 -0.14 9 0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 5 2 6 7 8 9 rings 6 12 16 17 19 20 23 rings 6 18 21 22 24 25 26 rings 6 5 8 9 10 13 14 rings 26 1 0 1 0 0 0 0 1 2