2914170 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 16 8 7 7 7 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 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 14 19 11 11 19 41 5 14 19 7 9 11 20 8 21 22 12 23 24 13 25 26 14 15 16 17 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 1 1 2 1 1 1 1 2 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 1 1 1 6 7 9 11 20 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 1.7432 -1.641 -0.6476 2.5343 1.1833 -3.0117 -3.4158 -3.6893 -2.9526 4.3393 -1.6916 -4.1513 -2.6159 2.9535 5.2953 4.434 5.046 -4.3896 0.6776 -3.7795 -4.3314 -2.658 -2.7813 -4.457 -3.9278 -2.221 -3.3962 -5.0767 -2.6603 -3.328 -1.608 6.3163 4.9413 5.3359 3.9864 5.4763 3.911 6.0832 5.0515 4.5224 -0.821 -5.1615 -3.4727 -4.7204 -0.006 -1.0454 -0.6183 -0.0829 -0.381 -1.1162 0.2042 1.3695 -2.2865 0.4727 -0.9322 2.613 -3.61 0.1339 0.5519 1.8572 -0.5395 3.7845 -0.3689 -1.3526 0.0186 0.5098 1.6072 1.0755 -2.3871 -2.095 2.8971 2.3938 -4.4255 -3.8336 -3.5997 0.8226 1.305 -0.4107 2.6483 2.1346 1.8452 -0.2494 -1.5462 -0.5984 -0.5584 3.5444 4.0511 4.6618 -1.1159 1.8822 -0.2041 1.3198 1.3563 -0.1051 -0.7964 0.162 -1.103 -0.2888 0.661 -0.6001 -0.4256 0.0915 0.954 -1.0226 -1.2654 0.3392 0.1611 0.6445 -1.374 -1.5276 0.7281 0.8877 -1.595 -1.8959 -1.3423 -1.1453 -1.1547 0.3751 -0.0001 0.6624 1.6678 1.477 -0.4095 -1.2174 -1.9852 -1.4682 -0.8317 -2.226 -1.203 1.0773 0.8746 -0.2254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002C777A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.7168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18338242664390079674 11056379 131 18339084907577299207 11543360 7 18267870673628460150 11796584 16 18272090457912756278 12107183 9 18119237364535421858 12390115 104 18200319806307782081 12500047 106 18343579625169785055 12788726 201 18263350534335740891 13583140 156 17703503398116040462 13675066 3 12685080497876088714 14251757 5 18343586226682471921 14251764 38 18265050408965914860 14251764 75 17838903638267400217 15163728 17 18127979594641828069 15842332 3 17969478486131997355 17834072 32 18336829680527508485 17844677 252 18337960090260190644 18785283 64 17833551189992958179 20645477 56 18272093794806302835 20645477 70 16415485943549871086 21033650 10 18264510475783378748 21065201 7 18272082838091932522 21426921 1 18339640144064550431 23402539 116 18336540612417195070 23402655 69 18334016099317924036 23557571 272 18201722885458771469 268830 7 17458621250825644340 312425 83 18340501031641024444 32948 21 18271527507626401756 3472631 163 18336264553109980173 5104073 3 16878225363797543096 5283173 99 18343863303549160032 531348 171 18411423890966820374 59682541 52 16628545887870857429 633830 44 17749116612430206830 7808743 9 18338795616118831681 7970288 3 9438528321018547781 90127 26 18335150833961964312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.05 11.73 3.3 1.33 9.04 0.72 0.25 6.67 -1.79 -7.41 -0.54 0.68 -0.2 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 721.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 49 81 76 29 55 4 85 57 46 22 84 23 75 79 67 6 44 71 40 86 20 66 11 72 87 15 74 41 50 58 33 51 34 47 14 70 31 19 80 61 83 64 28 26 24 65 69 10 78 62 39 8 60 36 63 73 43 5 59 37 30 17 82 52 25 56 48 77 35 3 27 68 42 21 7 53 16 45 13 38 18 32 2 54 12 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.08 10 0.18 11 0.57 14 0.2 19 0.44 2 -0.57 3 -0.49 4 -0.34 41 0.37 5 -0.34 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 13 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 4 10 15 16 17 hydrophobe 5 1 4 5 14 19 rings 5 6 7 8 9 12 hydrophobe 19 1 0 1 0 0 0 0 1 3