65271312 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 16 7 7 7 7 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 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 15 15 16 16 16 18 18 19 19 20 21 21 21 5 12 6 8 11 9 12 33 12 17 17 7 22 23 9 24 25 10 26 27 28 29 13 14 30 31 32 18 34 19 35 16 17 36 37 21 38 39 20 40 20 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 -4.3598 2.168 -2.0421 -2.0436 -4.31 1.3562 -0.1427 2.2624 -0.6142 2.5929 3.5048 -2.653 3.9242 1.5679 -2.6238 -2.849 -3.0197 4.2308 1.8742 3.2057 -2.0292 1.5491 1.6072 -0.4309 -0.6883 1.3145 2.99 -0.0969 -0.3695 4.0735 4.0846 3.4349 -2.6178 4.7343 0.528 -3.1937 -1.5684 -3.9114 -2.5735 5.2674 1.0759 3.4444 -0.9634 -2.3417 -2.1558 1.0314 1.9712 2.4277 0.0419 -0.6251 3.0005 2.7316 0.7858 2.6273 -0.4511 2.4843 1.1906 -0.813 -1.2351 -2.3386 -2.8031 -0.9371 -1.9589 -2.3813 -2.7431 -2.0058 3.9764 3.115 1.8269 3.5505 0.5843 0.9242 1.819 3.5559 2.7321 1.7791 3.3916 3.2554 -0.2209 -0.963 -2.9932 -2.4753 -2.7281 -3.8615 -2.2426 -2.9916 -3.6358 -2.0404 -0.9578 -2.4237 -0.7136 0.2706 -0.7662 -0.4364 -0.4809 0.9084 0.7431 1.1246 -0.7069 0.3324 -0.0346 -0.6323 0.128 -0.197 -0.1387 1.3145 -0.3596 -0.6058 -0.9309 -1.1352 2.3165 0.4427 1.971 1.2913 1.2314 1.6397 1.9369 -1.2364 -1.2352 0.8691 -0.6363 -0.6466 -0.8953 0.5451 -0.0447 -0.8099 -0.4025 1.5755 1.3898 -0.7623 -1.3428 -1.7059 2.0692 2.3538 3.3204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E3F61000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18408322172485169071 10616163 171 18192145125727088957 108634 29 18335701603077164386 117890 22 18339361975943301013 12596599 1 17346329253003183166 12633257 1 18337946797003944307 13402501 40 18412258406958682735 13533116 47 18202275944851817197 1361 2 17619901103891287975 14251705 54 18339359776724925044 14251740 79 17690007734525035446 14251757 5 18193292796928546574 14363568 33 17905910406197866568 14931854 50 18048312249940747951 15352361 1 18270956822009619100 15415430 2 18261956241452364579 15635459 17 18338513170172913883 19591789 44 17980478194077962324 1979834 28 17544490003688509107 19930381 70 18270391669160403503 20397935 3 18041855007113471294 20765182 20 18049463717972734003 21141583 151 18195806271539795322 221490 88 18410859875882127734 23557571 272 17823703168668351643 23559900 14 18339914944245156956 3493558 16 16809853448683953518 5309563 4 17397830558575167203 539174 4 17770249311467358731 58250162 1 17328284862705457163 7987 15 17898585412583850683 8809292 202 18337952273039799710 9709674 26 18409724097365816623 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.1 8.41 4.47 1.34 0.92 1.08 -0.64 -3.12 1.61 -1.03 -0.39 0.55 -0.65 2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 832.062 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 20 50 58 92 93 11 67 69 27 63 42 34 5 83 105 21 88 39 35 41 90 85 3 70 55 25 51 45 89 26 64 9 91 62 77 48 74 82 31 79 104 49 59 30 38 36 47 102 44 14 100 28 81 98 52 18 13 68 32 43 46 86 78 66 10 12 54 97 8 60 61 7 6 24 96 33 23 103 76 37 22 84 101 71 72 65 99 75 57 53 73 40 15 95 17 2 19 56 87 16 80 29 4 106 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 -0.14 11 0.27 12 0.46 13 -0.15 14 -0.15 15 0.18 17 0.34 18 -0.15 19 -0.15 2 -0.81 20 -0.15 3 -0.85 33 0.4 34 0.15 35 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.51 6 0.27 8 0.41 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 21 hydrophobe 1 3 donor 3 3 4 12 cation 3 4 5 17 cation 5 1 4 5 12 17 rings 6 10 13 14 18 19 20 rings 21 0 0 0 0 0 0 0 1 3