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1.2392 0.2525 -1.3719 -1.4537 0.1456 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0016408200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.7479 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 10 15 12103575199499506655 10411042 1 18411702088393217968 10740516 88 18271257036251207806 11408170 108 18270680987401783887 11409948 8 18270108146027501712 11411753 3 18337934767192139853 11607047 74 18191590968215970412 11963148 33 18337102372607698822 12516196 113 18342171155502432272 13248334 5 18051131689913420304 13668630 136 18409446973191074180 13673619 4 18187363255416731965 13685833 64 18412825793850814568 14178184 131 18131064995804874719 14931854 50 17822006480429462386 15183329 4 16008750191271553020 15351339 4 17822282453474206275 15419008 91 18263902428806374484 15510794 2 18413666898575755542 15510800 12 18411426110984838471 15773216 30 18192719066856034988 16067689 302 18340487867651209772 16067689 68 18201453480416582947 18335252 98 18342455955331962496 18603816 31 17560514136492830847 18643901 69 18113054944402630047 2026 5 18412544297478999367 20721686 124 12035715510724144752 20982279 24 17822867506574524947 21130935 74 18271526395324707450 21267235 1 18408322216056905185 21682296 61 18409732898323628833 22149856 69 18130514046348267744 23523787 8 15574719110178733728 23559900 14 18410283744237121857 23569943 247 17832989348320909290 255183 451 18260830444483066101 2851757 41 18337116752231994075 3004659 81 18040714754064514400 3383291 50 18335700576517047907 3627633 1 18339080363718983064 437815 12 18410290302630862672 439807 62 18261394494242714711 4461854 278 17846782948290787774 44880568 143 18041559148877596396 504843 32 13190642541656393400 5104073 3 11527680704095579077 54039377 194 18412266151095927935 5718773 13 18411138051806931919 57527295 17 17677043539219712809 58083652 198 16056581154308261600 5937810 71 11819259042020618447 6138700 20 18409448059728031841 636775 8 18340775845519305654 9953998 17 12247678275535557043 9962374 69 18268984470280324991 999808 66 18411138039391496063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 30.07 3.57 0.87 5.96 0.08 -0.08 -34.1 -2.36 -1.25 -0.33 0.08 -0.01 3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1268.311 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 40 92 89 76 45 37 3 80 75 69 4 52 47 71 42 60 67 44 39 12 59 17 84 58 74 93 77 33 96 50 21 9 28 82 54 91 73 61 27 78 66 11 55 68 43 31 63 53 2 57 62 70 16 90 83 79 36 94 85 35 6 30 13 64 41 86 18 65 81 56 5 7 72 15 88 49 34 26 22 46 48 14 51 87 20 19 38 8 32 95 23 29 10 25 24 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 0.57 14 -0.15 15 0.05 16 0.06 17 -0.15 19 0.17 2 -0.57 21 -0.11 22 0.44 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 35 0.15 36 0.15 39 0.15 4 -0.36 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 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 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 19 21 22 rings 5 5 8 9 10 11 rings 6 10 11 12 14 15 17 rings 6 24 25 26 27 28 29 rings 30 0 0 0 0 0 0 0 1 3