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MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411702092740900305 11273773 46 18410291394348374503 11409948 8 18269546308412600800 11411753 3 18265315348756392289 11578080 2 16372667576931658463 11963148 33 18337383860300545318 12120059 9 18266716065975601234 12516196 113 18342172267709025392 13248334 5 18051413164869012496 13668630 136 18409164411292154048 13673619 4 18187081784824600941 13685833 64 18412825802182214856 13690498 29 18186794786656773109 13811026 1 18411414020625013102 14178184 131 18130784624708683591 14931854 50 17822005389328479618 150020 25 18409444757299257524 15183329 4 16008748000627144556 15419008 91 18263620966392779900 15510794 2 18411134728293607178 15510800 12 18131080294604463846 16067689 68 18269855224173034891 18335252 98 18342457063375502600 18643901 69 18113901563897597919 2026 5 18412825785520018511 20691028 202 9006758883719272594 21033650 10 16588292862237029021 21130935 74 18343865528225999720 21267235 1 18411420617805776953 21585483 132 17608364646221238194 21623969 137 17989489606631869318 21682296 61 18410014377642643121 22149856 69 18202290178151929624 23522609 53 18120971462299012333 23559900 14 18338226158952600345 23569943 247 17904765475935150890 23576562 1 15864934156041884510 24771750 20 17974574899201445932 25269216 80 13984956181411318825 255183 451 18261111928091863909 2747138 104 18343017788013950296 2851757 41 18337116765211925947 3004659 81 18040714762480343200 335352 9 18334849495231489253 3383291 50 18335700585244184531 3411729 13 10663830675954931108 3627633 1 18339080376334840112 437815 12 18410290315652843153 4461854 278 17774727557571089174 44880568 143 18041276582815642764 465052 167 18272934946454761108 504843 32 13046242579815781408 5104073 3 11599741601105672013 54039377 194 18411423920582880383 5718773 13 18411138051801657159 58083652 198 16056583357499818952 5937810 71 11819259041978446431 59682541 35 18272640282598725480 6138700 20 18409166597831473363 636775 8 18340776953557603486 9962374 69 18198051685301477567 999808 66 18411419527406225839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.1 27.69 3.34 0.88 13.76 0 0.08 27.32 2.89 -1.54 0.08 -0.03 0.05 3.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 40 16 13 24 36 10 22 45 26 50 21 15 7 17 8 38 32 30 6 33 28 37 25 39 19 27 9 34 48 42 46 35 47 14 2 4 20 44 31 18 41 23 11 49 5 29 43 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 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 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 3