2293452 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 16 16 8 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 13 14 18 16 19 17 20 16 17 25 29 23 13 18 33 18 23 38 12 14 15 13 16 17 30 31 32 21 34 35 22 36 37 39 40 41 42 43 44 24 26 45 26 27 46 28 47 29 48 49 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 24 23 45 26 46 25 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 42 43 44 45 46 47 48 49 0.7 1.2996 4.4268 -0.7688 5.1352 1.0992 -4.773 -1.7406 2.0672 -0.2637 2.6055 3.0205 2.0786 1.3619 3.4178 4.2695 0.6025 0.9987 5.6469 -1.5911 5.6328 -3.046 -1.5156 -2.5943 -4.9611 -3.8635 -6.2755 -6.9637 -6.0056 3.761 2.8662 4.2924 2.9853 6.4953 5.7319 -1.3718 -1.3787 -0.2686 6.5526 4.7776 5.5274 -3.2743 -3.2673 -3.7045 -2.3252 -4.105 -6.704 -8.0252 -6.0361 -0.6963 4.0014 1.2812 -3.17 -0.7632 -4.4934 -0.1449 3.7165 1.5382 1.8923 -1.9571 -0.5962 0.1689 -2.151 -3.039 -0.0731 -3.3545 2.4166 1.8669 -4.3365 3.3488 -3.9197 2.5306 1.5761 1.1528 2.0022 1.5088 0.3355 -0.6422 -2.7498 -3.9715 -3.258 1.9738 1.3908 1.7138 -4.8414 -5.0154 0.9164 3.8294 3.8342 3.5167 -3.395 -3.2241 -4.7884 0.5452 3.0399 2.4811 0.217 -1.6866 0.9494 1.253 -0.4434 0.4429 -1.2014 0.5649 -0.7348 0.6375 0.7452 0.4751 -0.2253 -0.1482 0.4613 0.3346 -0.8369 -0.6437 0.4556 0.7706 -0.9118 0.5601 -0.6031 0.5251 0.4234 0.0252 -0.421 -0.0614 -0.4923 -0.883 -1.0175 -1.8359 -0.9749 -0.2155 0.7794 -0.4083 -1.9933 1.5072 -0.2728 0.2006 -0.9477 -1.0848 0.4739 -0.4086 1.3414 0.6126 -0.1802 0.1553 -0.2925 -1.0459 -1.2921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022FECC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18340759442242746985 11135609 187 18409729564849570497 1361 2 18335423469300524196 13692114 37 18054772143037236248 14114211 80 18271816688123146747 14767858 380 18411986875232767380 14931854 50 18339640041022116255 15110567 62 18338793417268986913 15250474 111 18052251791987933305 15483637 11 18193836175143683219 15537594 2 18131059429748135829 16993438 75 18115597096368908939 18681886 176 18120651324020694778 19319366 153 18410285896104797598 20028762 73 18126563423491562822 20775438 99 18201139027815920566 21360443 126 18262512731590609645 23516275 137 17202229402582634919 23559900 14 18339634651028816897 3882209 13 16603465882150513915 46194498 28 17822010908915824029 463206 1 18341325674141662069 484989 97 18337402616342826258 5776283 40 18267024036400079377 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.33 13.83 6.42 1.05 13.58 4.2 -0.01 -7.31 -7.65 -1.51 1.97 -0.24 -0.19 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.524 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 45 55 99 33 9 101 79 24 91 58 81 71 64 35 31 92 19 86 10 20 102 15 98 25 74 30 78 68 88 54 100 12 51 89 69 93 40 36 84 22 80 60 95 87 39 41 85 11 97 59 72 42 3 65 21 23 49 57 27 37 50 48 83 38 70 76 73 5 96 53 46 32 44 17 82 26 77 14 43 62 47 75 67 7 90 29 18 13 8 66 4 94 28 52 6 2 16 61 34 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.81 18 0.5 19 0.28 2 -0.38 20 0.28 23 0.62 24 -0.14 25 0.09 26 -0.11 27 -0.15 28 -0.15 29 -0.01 3 -0.43 33 0.37 38 0.37 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.57 9 -0.49 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 9 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 5 7 25 27 28 29 rings 29 0 0 0 1 1 0 0 1 14