5282818 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 8 8 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 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 50 15 4 5 21 22 6 23 24 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 14 37 38 16 39 40 17 41 42 43 44 18 45 19 46 20 47 20 48 49 1 1 2 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 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 13 7 41 17 46 19 2 1 16 12 45 18 20 47 1 1 19 17 48 20 49 18 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 50 0.3008 0.6216 4.3543 3.7301 4.8505 3.2974 3.7687 2.2069 -4.6449 -3.9939 -4.78 -3.8006 2.7178 -5.3628 0.974 -3.2253 1.4056 -1.9131 0.4023 -0.9094 3.6396 5.2084 2.8831 4.4683 5.3545 5.6144 4.172 2.9488 4.2486 3.3218 1.915 2.5833 -5.6366 -4.0459 -3.0208 -4.6122 -3.794 -5.4133 -3.2308 -4.7822 3.0681 -4.7308 -6.3648 -5.4371 -3.919 1.0628 -1.581 0.7512 -1.2184 -0.492 1.0654 2.1552 0.4129 1.5702 -0.7707 2.784 -1.5084 2.4986 0.7002 -0.2315 2.1432 -1.6592 -2.1293 3.0894 1.9108 -2.5902 -1.8809 -2.8392 -2.4858 -2.2345 0.0457 0.8042 1.2013 1.918 -1.4818 -0.4115 3.1955 3.5641 -2.3132 -0.8347 3.4233 1.8034 0.313 0.6918 0.183 -0.2524 2.5176 2.1626 -1.6537 -2.0626 -2.8255 3.1259 2.7679 4.1024 -3.0698 -1.1885 -3.523 -3.1776 -1.5298 0.6872 1.5078 -0.4572 0.2596 -0.5273 -0.58 0.3034 -1.3759 1.3317 -0.7164 0.3117 -0.2237 -0.2122 -0.5005 -1.2619 0.69 0.8168 -0.6248 0.9419 0.2224 0.0947 1.0045 0.8269 -1.1136 -1.2616 0.0872 -1.2808 0.8215 -0.3851 -1.9464 -2.1157 1.8404 2.0895 -0.9806 -1.6355 0.6038 1.2182 0.0771 0.6712 -1.1468 -0.4956 0.2586 -2.1548 -1.5631 -0.8546 1.5022 -1.3897 1.7183 0.986 -0.6702 1.0709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509C0200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.5803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12422481 6 18196349620127609424 12769317 202 18265325106562457535 13402501 40 18410293605401976735 13944108 23 17400071981975030549 14251757 17 18412267267465671595 14251764 38 18336265764026422165 144659 178 18408612447903052180 15052358 14 18338240362324188180 15322687 12 18264766554856150025 17093844 170 18411132541786430072 17868525 174 18334851680974184290 20398071 114 18408600340832381517 20621476 13 18341054042766302822 21279426 13 18340492179486710198 21315763 129 18338797926463142230 21475661 188 18410007758249116662 21585483 110 17902507087604775093 23559900 14 18341899541739224950 3014063 31 18342182159039202800 325973 47 18338517546803513797 328310 1195 18202002139884844094 3680242 22 18263361382858310018 5047190 48 17402888315899396720 508706 21 18334292098069011439 54672768 99 18337952393262279028 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 11.71 4.66 1.19 7.38 0.72 -0.06 5.72 3.6 2.06 -0.32 -0.07 0.25 3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 749.078 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 31 10 21 106 24 55 98 95 34 40 74 90 6 93 26 57 99 29 69 18 101 39 72 56 37 9 51 92 19 63 60 30 15 53 73 105 23 2 32 17 70 108 91 59 13 16 103 5 88 12 22 47 50 104 48 64 20 75 102 11 38 77 25 52 8 36 28 86 14 43 27 58 89 3 61 71 67 66 7 82 62 46 76 107 42 85 94 65 4 84 54 97 45 49 79 87 100 35 80 96 83 44 41 33 81 68 78 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.65 12 0.14 13 -0.29 15 0.66 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.5 7 0.14 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 5 9 10 11 12 16 hydrophobe 20 0 0 0 3 3 0 0 1 1