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1.8053 0.735 0.599 0.2881 -1.5192 -1.9488 -2.4059 1.483 -1.6656 2.2233 1.7576 1.2669 1.8014 0.3422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029EB34600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.2836 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194966228014856210 10076449 9 18410576214492932411 10411042 1 18339642365031867921 11315181 36 18040436585536985829 12107698 1 18409732880938219592 12166972 35 17967535709209867645 12236239 1 17822293461823083054 12516196 113 18411984693341420611 12788726 201 18334009476315148611 13383668 90 13695869264132521619 13631057 29 18334293158667399249 13782708 43 17559968627620578158 14068700 675 18334860549791344461 14118638 360 18186800241360554978 14150022 121 17846506902173454945 14251764 18 17748829618694872806 14394314 77 18336549326605658849 15021287 119 13183010830861787378 15183329 4 15285632201056404706 15328684 2 17895742995086238960 15419008 47 17917990577402019904 15461852 350 18409171009095351870 1577012 14 17822289042354502826 17686467 74 18411411843926504952 18336668 15 18186524319465113861 18608769 82 18272931631146034222 19611394 137 18412546548204431664 20721686 56 18337673138989571104 21927370 108 18338531797799732521 249057 25 17894926109454591092 25019877 29 17203614804086240087 2747138 104 18272085015645516216 335352 9 18409725154972367485 3383291 50 18335421300321090411 392239 28 18410583859777559497 4015057 19 15213316243424453493 469060 322 18270136629427688801 5219985 9 18408887369180719749 57527295 17 14779809556796011125 5969126 39 18413105065672683245 9663363 56 18412260654086525331 9953998 17 17346885563623154915 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.82 24.22 3.31 1.17 51.69 3.73 -0.1 -14.24 2.36 -7.37 0.42 0.5 -0.19 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1362.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 33 65 51 78 10 84 67 89 17 57 32 71 59 53 56 63 91 69 38 85 93 74 21 79 43 82 90 20 88 77 60 35 81 11 13 64 34 15 55 66 3 52 94 30 73 41 68 45 2 70 23 95 36 58 29 50 83 87 4 7 31 46 27 24 75 25 16 22 80 54 61 48 12 9 49 72 37 18 39 8 76 5 92 6 86 40 28 42 14 62 19 47 44 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.2 10 -0.55 11 0.29 12 0.06 13 -0.01 14 0.12 15 0.57 16 -0.04 17 0.36 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.01 26 0.12 27 -0.15 28 -0.15 29 0.12 3 -0.65 30 -0.15 31 -0.15 32 0.57 33 0.06 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 6 -0.57 7 -0.57 8 -0.48 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 16 20 24 25 rings 6 13 14 18 19 21 22 rings 6 26 27 28 29 30 31 rings 7 1 8 11 12 13 14 15 rings 33 1 0 1 0 0 0 0 1 8