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1.7.2 Szybki openeye.com 2012.11.26 169.7748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337391646964547823 10119406 146 18334579023966414639 10462674 296 16828967496097835654 10580692 12 18338236067467934577 10677351 14 18410860970798530590 10835480 77 18342174488017122252 10906281 52 17896329193892817732 11181472 205 17989215806324581336 11456790 92 17988934332344292777 11963148 33 18265325291742624806 11991303 11 13984676866106910432 12373685 5 17988912384074927310 13383665 225 17968957326949293100 1361 4 18410012173781770294 13782708 43 18040156214509853802 13811026 1 18412263947519333071 13947934 56 18335696170123012755 14118638 360 18341614883996211854 14347424 109 18341891858189782408 14725015 67 18190738636239892394 15001296 14 18335415734591918874 15183329 4 18343026566573259196 15276724 80 18410573951225022476 15347591 1 18410292544587681114 15361156 5 18040730180958807421 1577012 14 18272085019734430277 19315958 150 18409732871805284492 21130935 74 18410855477688404706 21781055 127 17631455562903186195 21792934 111 18337099078203726616 22311459 1 18194120711983709030 23559900 14 18341326773463743137 23576562 1 18041565840731380189 24771293 8 18042684073911122220 249057 3 18411698743309513471 3004659 81 18261116232286877958 3103668 31 17825948126483850340 335352 9 18409166576414575167 3383291 50 18339078177585079387 4073 2 18260833747444395514 4093350 32 18272084990234122424 4144715 1 18335991947119487563 5104073 3 18343305893897653810 6086070 43 16629956746061927873 6698420 124 18339651023749546073 9831232 110 18341900632766582622 99344 41 18409727387411154454 9962374 69 18341324506169579254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 789.74 23.8 4.46 1.18 1.74 2.95 0.33 -2.18 -0.84 -3.58 -0.54 -0.3 0.14 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1661.162 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 439.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.43 12 0.5 13 0.28 2 -0.43 23 0.27 25 0.28 26 0.5 27 0.5 28 0.5 3 -0.57 32 0.27 33 0.27 34 0.66 38 0.66 39 0.06 4 -0.57 40 0.06 5 -1.01 6 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 7 8 12 13 14 rings 6 11 15 20 22 23 25 rings 6 5 26 27 29 30 31 rings 6 6 32 33 35 36 37 rings 6 7 8 9 10 16 17 rings 6 9 10 11 15 18 19 rings 40 10 10 0 0 0 0 0 1 1