66203832 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 16 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 10 14 7 11 8 12 10 15 19 31 32 9 10 13 8 9 16 21 12 22 23 24 25 16 26 15 17 18 27 19 28 20 29 20 30 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 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 -1.5199 3.845 5.0072 -1.1887 -6.6243 0.8819 3.0907 3.654 1.7039 -0.5524 5.2061 5.7275 1.4448 -2.9348 -2.5562 2.8314 -4.2826 -3.5645 -5.2606 -4.9084 1.2806 5.7904 5.2628 6.7839 5.6317 0.8616 3.2624 -4.5539 -3.3004 -5.6735 -7.3391 -6.8862 -1.6122 1.7097 -0.9023 0.9043 -0.3736 -0.3829 0.5786 -0.6856 0.7281 -0.2297 1.5074 0.2031 -1.6409 -0.6343 0.6888 -1.7937 -1.0107 1.6678 -0.0223 1.3001 1.7164 2.3502 1.5203 0.0723 0.1733 -2.5378 -2.7771 -2.045 2.7038 2.0656 0.335 -1.3338 0.2367 0.2641 -0.1062 -0.221 0.2042 -0.0674 0.0918 -0.0989 0.1227 -0.0431 -0.1252 0.4458 -0.285 0.1153 -0.1325 -0.3026 0.231 -0.2682 0.0923 -0.154 0.2884 0.2571 -1.2208 0.1917 1.5383 -0.4704 -0.4698 0.4236 -0.4609 -0.2611 0.1054 0.3834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F230B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335414716868929008 10411042 1 17908425758776350582 10595046 47 18341893000286982263 11287383 113 18409730664033202114 11595378 159 16951114093366570892 12107183 9 17619349805682169329 12236239 1 17203610371727423075 12403259 415 18334007272522139269 12596602 18 16298672779773748105 12730499 353 18412270531894296666 12916748 109 18408888421041512425 13073987 5 18335421210505792579 13402501 40 18409728465047233521 13533116 47 13829861171172525548 14251732 16 18409450327697721499 14251764 18 18187358840622290274 14341114 176 18409453582850369577 14528608 73 18342738541713354660 15196674 1 18410573976561516558 15375358 24 18408888433863364154 15961568 22 17822296820593790676 17834072 33 18272367581264071975 17844677 252 18411707551749477661 1813 80 16732987504901718406 19489759 90 16515401855306016205 200 152 17917709089434450267 20645477 56 18407758149126903333 20645477 70 18130229259608893214 21033648 29 18338220618555350393 21267235 1 18411708659776972686 21315763 129 18408321068757480572 23402539 116 18409442613846839199 23402655 69 18201717336260733278 23557571 272 17603584088887724837 23559900 14 18412259570873792464 239999 70 18271813376418479774 245318 6 16954521695140486316 2916195 48 18334010584147457617 3004659 81 18335140865490511426 335352 9 18411983560129405358 34797466 226 17846506949433600516 351380 180 18409448085265727066 3545911 37 18411702092671490420 4073 2 18041003985425056194 4214541 1 18410011014039886349 42630746 31 18272371962679502574 42788 4 18410573980861758593 4325135 7 18343298189311711679 4340502 62 17530965782616840074 474 4 17894917368689565604 5104073 3 18262242106091367651 542803 24 18410855464423142084 59682541 35 18262244430043201609 59755656 215 18411706457086562582 59755656 520 17603863424871053866 7495541 125 17560795588833563907 77779 3 18411419484103033967 8272917 22 18201442433043304966 9709674 26 18411144623170874007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 14.21 1.78 0.65 2.63 0.02 0 -2.86 0.85 -0.5 -0.08 -0.04 0.02 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.495 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.08 10 0.33 11 0.28 12 0.28 13 -0.15 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.36 20 -0.15 21 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.4 32 0.4 4 -0.57 5 -0.9 6 0.05 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 4 10 14 15 rings 6 14 15 17 18 19 20 rings 6 2 3 7 8 11 12 rings 6 6 7 8 9 13 16 rings 20 0 0 0 0 0 0 0 1 1