54755857 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 8 8 8 8 8 8 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 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 1 4 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 22 24 24 25 26 26 27 27 28 28 29 29 29 30 10 13 15 18 23 8 8 31 19 23 48 22 31 57 58 11 14 32 20 33 34 15 16 35 36 21 22 37 38 39 40 41 29 42 43 21 23 24 19 26 27 45 46 47 44 25 25 49 50 28 51 30 52 30 31 53 54 55 56 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 10 1 11 14 32 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 3.8116 -2.1675 -0.3826 6.0939 6.3074 -7.0709 -0.8201 5.6031 -7.1447 3.3376 3.3104 -1.5267 3.3372 4.2535 -2.3764 -1.6905 1.4539 -2.8728 -2.2155 2.4315 1.964 4.2005 -0.0094 2.3171 3.6903 -4.2669 -2.9524 -5.0037 -0.8077 -4.3466 -6.4573 2.3187 4.3259 2.9505 -1.7994 -0.4743 3.9659 4.213 5.2967 -2.0889 -3.4293 -1.4317 -2.7371 1.3205 1.4053 2.4026 2.8128 -0.3733 1.94 4.351 -4.776 -2.5225 -1.0593 -0.9414 0.2494 -4.8547 -6.7274 -8.16 0.824 1.3039 -3.3196 -0.9515 -1.4076 0.1635 -1.0767 -1.271 -2.0408 1.8546 3.1784 3.5907 -0.4349 1.9394 2.4406 4.8449 -1.9424 0.1717 -1.0149 3.1078 -0.6633 -1.4858 -2.1857 -2.9932 -2.7648 0.2177 -2.1552 -0.9227 5.9776 -2.1092 -0.8753 1.6546 3.4436 3.9817 3.8022 3.2811 2.7662 1.0138 2.0796 2.197 2.7434 4.6223 5.1703 0.1575 2.831 4.0833 2.3776 -0.2068 -3.9961 -3.5932 1.1379 -3.1093 6.2462 6.8659 5.6945 -3.0303 -2.9271 -2.0353 0.4902 -0.6936 0.5114 -1.2442 0.8925 -0.3715 -0.0415 -0.1357 0.2566 -0.3736 0.3934 -0.3888 0.269 -1.5871 0.1329 0.4651 0.1344 -0.3775 -0.052 1.6353 0.3568 -0.0415 0.2299 -0.1759 -0.264 -0.3834 0.2677 -0.0635 -0.0336 0.262 -0.0697 -0.729 0.7123 -0.26 -1.4303 -0.4125 -2.2441 -2.1706 -1.2834 1.163 0.125 1.5069 0.4527 0.6601 1.3739 2.1311 2.3558 -0.3176 -0.3577 -0.5081 -0.6578 0.5362 -1.0645 0.5916 0 0.5209 0.509 0.2529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.05 0343821100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.0064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.055 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17977088073354050400 11014199 57 18337392617559169708 12107183 9 17325198533909629658 12107698 1 18334292046160294570 12166972 35 17749110010595773685 12788726 201 18261387785657020211 13402501 40 18409164432777663562 13560911 43 18334289873233793608 1361 2 18194679504519038073 14466204 15 18337101256094907346 14725015 67 18338787940689871178 15320467 1 17978509737198690792 15400415 2 17257933127501293681 15483637 11 18194965136581655057 15927050 60 17403463365254803581 19311894 1 17764029060408328098 19611394 137 17753342163948383155 19930381 70 18266454485139849057 21133410 127 17824252933025728708 221357 26 18413390908552149014 23559900 14 18335699493873409111 283562 15 18190178989052933835 3004659 81 18186517717588377562 350125 39 18408604747120790998 46194498 28 18202290182304491646 5776283 40 18193286415288211060 58083652 198 18408040728638086401 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.81 14.75 6.25 0.91 9.19 10.67 0.02 -8.5 1.32 -0.3 -0.72 -0.91 0.43 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1227.868 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.2 Conformer RMSD 7 2012.01.05 1 Diverse Conformer ID List 6 2012.02.08 1 42 33 16 67 43 35 63 60 65 53 54 48 31 64 34 45 68 62 61 20 51 49 70 52 39 17 14 30 56 29 57 40 37 28 10 44 9 46 50 23 69 15 47 59 27 41 22 55 26 4 38 32 12 7 21 11 8 24 19 18 58 5 2 66 3 25 6 36 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.28 13 0.08 15 0.28 17 0.09 18 0.08 19 0.12 2 -0.36 21 -0.15 22 0.13 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 3 -0.57 30 -0.15 31 0.54 4 -0.52 44 0.15 48 0.37 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 56 0.15 57 0.37 58 0.37 6 -0.57 7 -0.55 8 0.91 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 6 13 17 21 22 24 25 rings 6 18 19 26 27 28 30 rings 31 1 0 1 0 0 0 0 1 7