3036246 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 16 40 5 9 13 4 6 8 11 5 12 20 7 21 9 22 23 10 24 25 10 14 26 27 15 28 29 30 31 32 33 18 34 35 16 36 17 37 17 38 19 39 41 42 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 3 4 6 8 11 1 1 4 3 12 5 20 2 1 5 2 4 7 21 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 -4.4322 2.2578 -0.3351 0.5407 1.3338 0.6355 0.3637 -1.2635 1.5962 -0.9017 -1.1019 -0.2409 3.2124 -2.4557 -1.7464 -3.282 -2.9298 4.2497 4.4995 1.2678 1.9594 1.2329 0.0758 0.0578 0.8704 1.0637 2.3178 -0.4345 -1.5317 -1.9231 -0.6277 -1.0901 0.4145 3.7232 2.7222 -2.755 -1.479 -3.5639 4.8479 -4.8788 5.2739 3.9408 -1.3787 0.2514 1.3854 1.965 0.8017 0.7532 -0.2101 0.2759 -0.2729 -0.4827 2.5333 2.7758 -0.7096 -0.0557 -1.51 -1.0834 -1.8079 -1.0033 -2.2273 2.6687 1.2205 1.5496 0.2728 0.1912 -1.1569 -1.207 -0.5091 3.375 2.2183 2.9076 3.7025 2.2272 3.0619 -0.283 -1.633 0.4778 -2.0861 -2.6092 -0.1728 -2.1146 -2.3782 -3.0937 -1.0484 0.0826 -0.6912 0.462 1.0976 -1.7278 1.7451 -0.1721 -1.113 0.964 -1.3845 1.5085 0.6258 -0.8417 1.4185 -0.3827 0.7491 -0.4064 -0.8852 0.028 1.8977 -2.1938 -2.5411 2.7212 1.9598 -0.8957 -1.9033 -1.6037 -2.3421 -0.7631 1.0726 1.9254 2.3383 1.4975 0.9547 -1.7397 2.3013 1.1183 -0.7745 -0.5956 -1.6295 -0.5491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E545600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.5776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 31.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18114454549036372873 10465860 71 17603585257029255390 10610426 29 17988924487271687211 10863032 1 17677337262904658612 11315181 36 18196372512641250694 11578080 2 15552439640997007705 12035759 4 16805877395035198870 12293681 4 17702944708907846857 12326174 3 17625843912240496969 12363563 72 18342745117371978038 12423570 1 10657889202617039385 12725867 57 18044366356222655277 13134695 92 18200874109990798449 13544653 18 18342744030855820366 14178342 30 13685202897414932219 14817 1 12641586166732885721 16752209 62 17604410921927061709 16945 1 17895462653131288184 17357779 13 18409161112805055582 17980427 23 15769783463651318665 1813 80 17489040322318694628 19765921 60 13334729146059592232 20820808 20 12035714410478350708 20871999 31 17749388139640135526 21069387 34 18058446663763451367 21296965 67 18343299275432041592 22620623 9 18264205820514730932 23419403 2 18198316589814896876 23526113 38 17969221316395923421 23557571 272 18337658755544763496 23559900 14 18259976064514346288 25 1 12324237269829498830 2748010 2 17533771882614782571 3027735 51 18192434065220277842 3286 77 17775280599071120867 394222 165 15838454737657976139 4072396 5 14476966701022985163 463206 1 18412260648911486639 5845 1 10850303522692473453 7364860 26 17537160615990573981 81228 2 18267038162447172400 84936 31 17912070965463917488 90316 7 13686289154420068762 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 6.24 2.56 1.68 3.77 1.16 0.14 -6.22 -2.07 -0.57 0.16 -0.19 0.37 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 811.47 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 -0.14 13 0.41 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.29 19 -0.3 2 -0.81 3 0.14 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 41 0.15 42 0.15 5 0.27 7 0.14 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 19 hydrophobe 1 2 cation 6 2 3 4 5 6 9 rings 6 3 4 5 7 8 10 rings 6 8 10 14 15 16 17 rings 19 3 3 0 0 0 0 0 1 3