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0.1566 1.6604 0.3138 -2.1678 -2.0791 0.2702 -1.0426 -2.7801 -2.8904 1.8131 1.7116 2.2918 1.8253 0.3899 -0.7335 0.8238 1.2396 2.8569 2.7366 2.8866 1.6262 0.1702 -0.1895 -1.2251 0.2072 -1.2158 0.8575 -1.3282 0.6999 1.6532 -0.0258 -0.8847 -1.7117 -2.5956 -1.3425 -2.3003 1.6969 0.0781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095F84D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.0136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9727633899412943613 10100884 174 11598846590199350253 10299344 5 14692573225868483037 106641 1 12247673877367733132 10883706 142 16443068288318498569 11135926 11 18202001011115735903 11408170 108 17489032544766360158 11828532 37 18262809587082304754 12013929 94 10591747810455631637 12082328 90 17821728343349157255 12202916 173 18273496771580574614 12643181 29 17847057805466160647 12741549 16 17203324495359184440 13008946 282 16056306349927367808 13811026 1 18341615901792418542 13914758 101 17603585214438070780 14118638 360 17203336558998781262 14294032 229 17751072518804416101 15131766 46 16301507424662385548 15183329 4 18342174467180251405 15439362 3 17899422175710090892 15461852 350 17675927594608731013 15510794 2 18272369798263859623 1577012 14 16515675624969089869 15840311 113 17822013142957746004 18603816 31 16486680460052414509 18608769 82 18410856585863306575 19841028 212 18041837299713130794 20105231 36 18261398906050516659 21130935 74 17702673138552721958 21267235 1 18412829096400966976 21781051 124 18114752632467423739 21792961 116 18410291407497091833 22149856 69 15984840203034887722 22224240 67 12031790266633037948 23559900 14 18268988855199841688 23569917 315 18410864235623177602 24893992 56 18113339738745833243 249057 3 17846215587547539542 3092352 35 16660364784079342219 335352 9 18408046217558856604 335507 130 16988847185681190809 3633792 109 18187927244867757298 4093350 32 14490462072055626488 4169191 19 11530752709449858455 4353968 344 18337670798622518372 439807 62 18344148081244711120 45266715 3 18113903711382142834 474113 269 18115020798374406650 484989 97 18338240487052709555 5219985 9 16415479350421773929 5283156 175 18413392021027455646 58083652 198 16559027220921021905 58902169 19 17458912638180822839 6081469 158 18335700521235840860 6086070 43 14779560014220949988 6126387 218 16128658522992577249 6691757 9 13767935602908427793 9663363 56 16702299040243591041 9962374 69 16988550347232111109 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.07 29.91 2.1 1.43 12.96 0.08 -0.14 6.96 -3.79 1.03 0.05 0.4 -0.3 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1588.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 77 58 80 68 62 60 50 72 67 74 45 5 71 38 30 56 85 12 88 15 7 84 49 66 78 33 39 53 16 14 81 86 42 63 79 54 73 76 55 11 46 83 35 61 59 3 64 32 69 29 51 87 41 22 75 28 70 57 9 44 48 24 23 34 8 19 18 31 65 2 43 10 17 27 52 40 91 37 90 21 20 82 89 25 4 47 13 6 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.68 13 0.14 14 0.14 2 -0.56 20 -0.28 22 0.14 25 -0.14 27 -0.29 28 0.42 29 -0.15 3 -0.23 30 -0.07 31 -0.14 32 0.56 33 0.71 34 0.28 35 0.28 36 0.28 37 0.28 4 -0.56 5 -0.57 59 0.4 6 -0.68 65 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 75 0.4 79 0.4 8 -0.68 80 0.4 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 5 9 10 14 17 19 rings 6 11 12 13 18 20 22 rings 6 13 20 23 26 27 28 rings 6 3 25 29 30 31 33 rings 6 4 32 34 35 36 37 rings 6 9 10 11 12 15 16 rings 38 12 10 2 0 0 0 0 1 1