5487888 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 16 16 8 8 8 8 8 7 7 7 7 7 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 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 19 19 21 22 23 24 26 26 26 13 17 24 25 15 20 35 20 21 10 26 13 15 16 14 21 31 22 23 25 25 37 38 14 27 15 28 18 20 18 29 30 19 32 33 34 22 23 24 36 39 40 41 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 13 1 8 14 27 1 1 14 9 13 15 28 1 1 10 -1 7 22 23 21 2 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 -1.6439 2.8064 -1.5296 -3.367 -5.0269 1.4972 3.2386 -2.5181 0.4546 3.6318 4.1686 5.1695 -2.0385 -0.863 -1.657 -3.5384 -3.3542 -3.9951 -5.1747 -4.0809 1.4911 2.7511 3.0118 2.1447 4.1707 4.2512 -2.7095 -0.794 -3.3101 -3.9712 0.6326 -5.6821 -4.8492 -5.9156 -3.6963 1.1882 5.1313 5.9931 5.1988 3.9507 4.3724 0.917 -3.3087 0.3781 -2.2011 -0.7441 1.3806 2.7825 0.601 1.3097 1.4465 -1.2462 -3.338 1.649 1.8106 0.8296 -0.2394 0.3485 -0.3578 -1.206 -1.0624 1.1503 0.6232 -0.8167 -1.7554 -2.5604 3.6095 2.5154 2.8202 -0.3353 1.2061 1.0676 -1.6752 -2.0051 -0.5909 -2.7822 -1.6409 -4.3508 -2.9364 3.4529 4.6534 3.4016 -2.277 0.268 2.3392 1.0888 1.6822 2.0282 -0.1292 0.2099 -0.0737 -0.2902 -0.4891 -0.9512 -0.6724 0.3161 1.2252 -0.1011 -2.5632 -1.3706 -1.7815 0.9901 0.8297 0.1933 0.0966 0.5688 -0.4557 -0.6813 -0.71 0.7386 -3.4177 -2.8529 -1.0457 -0.9342 -2.4556 -2.3031 1.8072 1.0591 -0.9053 -1.3872 -0.1566 -0.5589 -1.7489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053BD1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.9404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.211 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16081087052335300639 10928967 22 17775559849244600302 11135926 11 18339927146622005452 11991303 11 17681566054457716524 12633257 1 17489874825726725127 13009979 54 17632015222441945170 13533116 47 18200868574157580159 13911987 19 18047480207776642900 14251757 17 18041268881743451715 14659021 117 17182201536532912722 15537594 2 17989214775500118685 19319366 153 18057597879567945996 20645477 70 18336533988854957636 20693207 138 18040722441427830766 20715895 44 10882492713944704671 20775530 9 18268431235374544682 21033650 10 16298385708491554685 21713013 43 18040720216561009270 221490 88 18336833000715926714 22393880 68 17749387023196739954 22907989 373 14490769931237858753 235170 7 17894906356182181933 23557571 272 17168145675824152077 23559900 14 18335132064511873168 23598288 3 17417247615724709841 238 59 18335128787530967114 4280585 95 18118954794700805066 46194498 28 17531540891569558359 5486654 36 18196102048778545274 7970288 3 17988636333716602526 9709674 26 18334852788347375928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.52 11.03 3.63 1.98 0.55 0.31 -0.21 5.59 -2.97 -6.83 -0.49 2.61 -0.12 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 25 42 19 53 23 33 11 28 52 36 44 38 41 17 3 48 29 49 56 10 40 22 6 47 20 35 9 21 26 55 27 54 51 30 5 24 16 15 50 7 32 39 34 43 8 12 4 37 31 45 2 46 18 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.45 10 -0.51 11 -0.57 12 -0.88 13 0.44 14 0.28 15 0.58 16 0.12 17 0.37 18 -0.28 19 0.14 2 -0.08 20 0.71 21 0.63 22 0.54 23 0.14 24 -0.11 25 0.46 26 0.28 3 -0.57 31 0.37 35 0.5 36 0.15 37 0.4 38 0.4 4 -0.65 5 -0.57 6 -0.57 7 -0.22 8 -0.39 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 11 12 25 cation 3 4 5 20 anion 4 8 13 14 15 rings 5 2 11 23 24 25 rings 6 1 8 13 16 17 18 rings 26 2 2 0 1 1 0 0 1 4