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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2354900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18412829101307649392 10454371 7 18272093824845090116 10554248 39 17603587409957656118 10577160 103 17773588507428804056 10577160 183 17968084323485231130 10674148 151 16774078436628534529 10816530 23 17538261957132474749 10838868 229 9077190313277515836 11434127 23 18131349678731284701 12717326 150 14402969452699520380 12788726 201 18342450456777214226 13726171 33 17702953513521868313 13782708 43 14979955844554150412 13947920 24 18261096474830590061 13947947 140 12319153175466611981 14114206 34 18057294289794079037 14765038 42 17917160390472804537 14931854 50 18200295664016530231 15328829 1 17896576480692184162 15463212 79 18336544923957783650 15950262 2 16372390495131076375 19958102 18 18202289083040796606 21033650 10 18272382974733108254 21639891 77 17900550278296729619 22122407 14 16515693285995723284 23569914 152 17484534330800989398 255183 451 17340956064670689375 2838139 119 17675924305107374836 397830 11 12613042734182026630 4409770 3 18336271257184885099 469060 322 18261404364499833787 48014 12 18186802499690004476 504843 32 17967541185282874018 53917941 68 18408887343426935426 563151 74 15719664382119965088 6036956 94 18193552264651678965 6086070 43 17989211439608177674 7226269 152 18339919424139120362 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.23 17.64 4.31 2.4 37.72 2.55 0.42 -9.92 11.21 -6.21 -1.32 -0.71 -0.74 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.036 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 16 51 24 60 58 55 32 44 42 50 11 57 40 59 45 31 10 12 19 53 30 23 48 33 20 25 54 14 46 28 27 7 43 4 34 56 49 21 18 13 41 52 22 17 8 38 35 26 6 2 3 36 5 15 37 9 39 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 5 0 2 2 0 0 1 4