53383120 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 33 33 34 34 35 10 11 7 8 11 10 15 37 12 13 24 25 9 10 36 12 14 16 17 13 18 19 22 38 20 21 24 39 25 40 23 41 28 29 26 30 27 31 23 42 43 44 45 32 46 32 47 33 48 34 49 50 51 52 53 54 55 56 35 57 35 58 59 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 7 3 9 10 36 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -1.0353 1.1904 0.7082 -2.8146 3.2905 -0.5263 -0.6246 1.2075 -0.5897 -1.4934 1.4913 2.4985 2.8432 0.4613 -3.9053 0.1751 -1.3229 3.0264 3.6951 -5.0154 -3.8702 0.9966 2.2802 0.1731 -1.2578 -6.0906 -4.9453 3.2309 4.9612 -5.0828 -2.6951 -6.0555 4.0329 5.7632 5.2991 -1.1268 -3.0845 -0.5447 0.7555 -1.9286 4.0282 0.4096 2.6989 0.7521 -1.8079 -6.9634 -4.9319 2.2484 5.3336 -6.0438 -4.3034 -4.9773 -2.9858 -2.2821 -1.9153 -6.8923 3.672 6.7488 5.9237 -1.2147 -1.1138 0.9094 0.3138 0.7043 0.8834 1.0186 1.9597 0.9712 -0.1011 -0.2052 1.8346 -0.267 3.1147 -0.439 1.89 0.0084 2.861 -1.4661 -0.6759 -0.944 4.13 4.0043 1.8046 0.007 -1.4177 -1.6859 -2.7169 -1.3445 -0.1482 -0.7074 -1.9228 -3.8462 -2.4736 -3.7245 1.9544 1.0933 3.3 2.6587 -0.7509 2.7701 5.0184 4.7921 2.4987 -0.7256 -1.6125 -2.0883 -2.8252 -0.3763 -0.3789 -0.601 0.9414 -0.7865 0.2992 -1.4523 -2.5011 -4.82 -2.3792 -4.6037 0.3165 -0.9705 0.084 0.2224 1.2041 -4.8019 -0.498 0.9018 -2.0086 0.0753 -0.2054 1.4267 0.4744 1.1869 0.7186 -2.7186 -2.6936 2.2231 0.3005 -0.092 2.0183 1.9815 2.4992 -4.1015 -4.0777 0.3972 2.5075 0.7076 -0.2718 -1.4886 2.9108 1.6969 0.5424 -0.4373 -0.0301 -0.2659 -0.3736 0.8352 -2.2204 -2.2173 2.637 2.1961 3.118 -4.7017 -4.6591 -0.2205 3.517 1.1598 -0.5965 -1.9618 -2.1074 -1.5009 3.965 2.79 2.7285 2.0776 0.8604 -0.8837 -0.1588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FD000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.7106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11991303 11 17616549362652332100 12128747 34 18337663127779668721 12160290 23 17119984589054172272 12422481 6 16629688314478869518 131258 43 17970090961257876286 133893 2 17699529759035680336 13636023 51 18113338643487052422 13673619 4 18261398806432656106 13782708 43 18186798041809999554 15021287 119 17775558723936423878 15324884 4 17969758904614915685 15444296 8 18057611975170712897 15664445 248 16732988677654701252 17980427 26 17842830294736749812 18681886 176 16878517845984116315 19319366 153 17628914830984499896 20505436 4 17057526126015094312 21033648 29 18115576180189056081 22440779 20 18189333480952455717 23559900 14 17459199641386876923 24204213 148 17257665937226944667 244849 19 18264182804065072989 25222932 49 17554617562558668499 3552219 110 18119277024664021542 484985 159 17543068979261933818 497634 4 17972615286112185886 513202 73 17414725259242496622 563151 74 17985822868006612563 57527358 35 18128797799033651101 621550 5 18187929443558872332 6823239 73 17168147892084922441 77296 10 18198335363913409251 86090 222 18113903796495421315 9658208 31 17390475564419507437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 688.62 11.64 4.41 4.1 7.71 2.1 6.05 -13.8 -6.57 -7.77 -3.46 2.95 2.27 2.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1529.841 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 34 31 25 38 12 35 23 33 8 21 20 24 30 7 28 22 1 16 29 36 10 13 11 18 17 37 5 27 19 6 3 14 32 9 4 26 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 0.57 11 0.63 12 0.18 13 0.36 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.5 8 0.12 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 15 20 21 26 27 32 rings 6 19 28 29 33 34 35 rings 6 3 5 8 11 12 13 rings 6 6 9 16 17 24 25 rings 6 8 12 14 18 22 23 rings 35 1 0 1 0 0 0 0 1 5