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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 44 1 1 11 4 13 10 45 2 1 14 7 25 24 50 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -5.682 -3.9689 -3.6859 0.7606 4.0519 6.0154 3.4424 -1.8222 2.3715 1.6233 0.3536 2.4968 -0.4613 4.5093 1.2576 2.3862 3.3504 1.3893 -0.2558 1.1071 0.738 0.343 1.3733 5.8789 4.334 -2.6178 -2.4549 3.3528 1.6229 -0.333 0.1402 0.9939 -3.7994 1.4004 -0.7253 0.6634 -0.0704 -3.6151 -5.0786 -4.7099 -6.1734 -5.9891 -4.5133 2.2109 -0.2184 1.8232 3.1141 -0.4873 0.0351 4.4384 0.8095 2.1517 0.5597 -0.6839 -1.0616 6.6675 6.0581 4.6419 3.2991 4.958 -2.9439 -2.0399 -1.8761 -3.4535 -2.5364 2.904 4.2519 3.6362 2.2094 -0.8553 -0.4341 1.4956 1.8062 -1.5513 0.4934 -0.3914 6.9034 -2.6258 -5.2367 -7.1693 -6.855 -2.3002 -2.2144 -1.9839 1.5924 -0.2488 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1.2418 -1.3829 -1.751 2.0315 1.4341 0.6078 -3.2813 -2.0971 -2.9017 2.7167 0.8985 3.8524 -3.5118 5.0709 -0.9357 5.6363 -3.1141 -1.9059 -0.6777 -0.6787 -0.263 -0.0417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396583C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.9311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 18126835011347771279 12156800 1 17767650079106622376 13383661 66 17773343246740614279 13636023 20 18202282515450394167 13726171 33 18336831905557925505 15001296 14 18407758132174329365 15131766 46 14492475403375829340 15297060 5 18202567267782076601 16114785 44 14251735312684682001 17909252 39 18198073477390596236 19319366 153 17822560724610749435 20764821 26 16027310711952630693 21133410 90 16842214269836766043 22121540 332 16912253160926880392 25222932 49 17894910733476686227 3493558 16 15580079443669257455 463206 1 18123474049172512309 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 10.56 5.85 3.49 10.5 1.6 4.39 -5.54 -3.56 1.04 -3.25 -3.18 2.22 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1797.646 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 53 43 50 63 9 39 59 29 7 71 46 24 8 66 48 62 74 31 58 22 27 13 61 54 16 68 64 52 56 47 5 10 42 19 30 70 72 67 57 55 12 3 14 69 17 2 35 40 18 60 49 32 36 45 4 44 65 28 41 6 15 51 38 23 33 37 20 73 21 25 34 26 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1