54509593 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 8 8 8 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 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 13 14 20 44 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 33 34 35 12 36 13 37 38 39 15 16 18 40 19 41 18 19 20 42 43 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 9 36 12 13 37 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 44 -1.2994 -7.5184 -7.5226 6.4705 5.4773 7.8631 4.0766 8.8095 3.0881 10.1862 1.7355 0.6018 -0.7438 -2.6653 -3.2586 -3.4618 -5.4449 -4.6483 -4.8516 -6.8937 6.0727 6.5508 5.8644 5.4064 8.2717 7.7853 3.6917 4.1491 8.9071 8.395 3.0058 3.4852 10.1265 10.6429 10.8465 1.6964 0.6404 -1.3476 -0.6789 -2.6428 -3.0404 -5.0909 -5.4342 -8.4948 0.0821 -0.6404 1.4887 0.281 -0.5225 0.3771 -0.5964 1.1982 -1.3941 1.3248 -1.5278 -1.0708 -1.2123 0.1831 1.3628 -0.8937 0.389 1.4658 -0.7906 0.496 1.2921 -0.1801 -1.5393 -0.0703 -0.6305 0.8386 0.4209 -1.0524 0.7271 2.2005 -0.9236 -2.403 1.8234 0.3407 1.9142 -2.036 -0.5701 -1.8232 -1.7171 2.2044 -1.8189 2.3934 -1.6505 -0.5579 0.2158 0.3888 -0.4072 0.3976 -0.4479 -0.2296 0.1696 0.6473 -0.6882 0.0145 -0.0499 -0.6016 0.0308 0.1573 -0.2923 0.5472 0.0379 -0.3519 0.4875 -0.0257 0.5497 1.3898 -0.5876 -1.4448 -0.3725 -1.2214 0.3161 1.1653 1.6323 0.8064 -1.6757 -0.8547 -0.9582 -0.1308 0.6583 0.9104 -1.5659 -0.6529 1.0017 -0.5974 0.9289 -0.7053 0.8061 0.3419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033FC01900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335137601204772194 10299344 5 12463573971875921246 10429389 143 18041271081173013341 106641 1 17967816067595054130 10968037 39 18412545389038177399 11315181 36 18131072619887769427 11638347 137 16588301666929827370 12498461 61 12468644949500288097 12643181 29 9511456723711613988 13668630 136 9799693697486311190 13673619 4 9007057963904144582 14123256 10 17489588957182768600 14251764 18 17603587430609579494 14251764 46 18410573985162000658 14344974 52 16845282900412536594 14428016 248 17560808727407535113 14428016 86 18272653438062232494 14729087 3 18334857203547233134 155225 1 18342175566375589064 15690457 1 12251902612083864024 1754911 235 17418091018600240340 1818759 1 10809340023826809120 20281389 69 18408602557547059590 20735858 18 15357695289006441858 21150785 3 15985105215312295054 21365058 27 16200433567937444559 22224240 67 17167861972244705258 23035841 295 11671777157159696079 23559900 14 18409445891476507249 246663 6 9367347042162957564 4325135 7 18272931626697937071 5470011 282 12679459812268908016 559249 180 12180139687199370009 5758199 1 17821446864088152514 59682541 35 18334860545089902930 636775 72 18337954485560900161 636775 8 14692279686872152461 9953998 17 17676488367124691426 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.98 30.8 1.58 0.75 49.16 0.09 0 16.36 2.17 0.09 -0.13 0.17 -0.03 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 781.515 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 7 24 17 11 33 31 8 22 26 21 3 36 32 29 9 1 39 14 38 12 18 27 28 19 16 40 34 6 23 10 20 4 15 30 5 25 37 13 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 11 -0.29 12 -0.29 13 0.42 14 0.08 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 0.63 3 -0.57 36 0.15 37 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 20 anion 6 14 15 16 17 18 19 rings 20 0 0 0 1 0 1 0 1 1