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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 2.8427 -0.8363 3.4361 5.347 -7.2152 6.8772 1.2055 0.4164 -0.9525 -1.8385 2.281 0.2864 -3.2739 -1.058 0.3613 1.5406 -1.6942 1.8449 -3.8986 -3.0269 -4.155 -3.2517 3.4569 -5.6438 -5.1555 -6.0879 4.6505 6.4536 7.0879 1.0125 -0.7441 -2.0229 0.063 0.8306 -1.6514 -0.5697 0.4326 2.1694 1.1673 -1.072 -1.8748 2.5131 1.0959 2.4078 -2.8578 -3.5197 -3.9947 -3.8578 -3.09 -2.4721 -4.2047 3.3144 -6.1979 -5.8961 -0.3855 -5.5567 5.3076 4.3365 6.3791 7.9665 7.4071 0.452 2.5113 -2.054 -0.2454 -0.5951 1.4012 0.2999 -0.8986 -0.5309 0.3334 -0.4146 1.1919 0.644 1.5737 -1.9049 -1.5835 -1.8049 1.1464 -0.6519 -1.4878 1.2282 1.6494 -0.937 1.2105 -1.0474 -0.1871 -0.0127 0.535 0.1788 -1.3673 0.0558 -0.2827 0.6795 2.106 2.0882 -1.8384 -2.9318 -2.4669 -1.3029 -2.3697 -2.4626 0.559 1.5574 1.99 -0.9491 -2.4295 0.6479 2.2584 2.6755 1.4137 1.6564 -0.0906 1.5453 1.8748 3.2822 -1.9779 -0.214 1.0337 0.353 0.8098 -0.8663 -2.3225 0.3092 -0.0516 0.7544 -0.3929 0.2208 -0.4833 0.0858 0.7096 -0.2295 -1.3517 -1.3698 0.3729 -0.7341 -1.0835 -2.0062 1.1499 0.6348 0.9046 1.8083 -0.7711 1.5465 -0.5664 -0.4629 0.6428 -0.121 -0.4515 0.9741 2.2844 0.8826 1.614 -1.1223 -2.3138 -1.6413 -1.4977 -1.6547 -0.7076 -2.1652 -2.9991 1.8548 0.2907 1.2722 1.3162 0.2226 2.7485 2.0794 -1.6907 -1.0008 1.2011 2.2779 2.0898 -2.9776 -1.3468 0.3695 -0.0752 1.0303 -1.3054 -0.475 3.0978 2.446 2.2688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0464AFD000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.0569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411411848389913712 10074138 170 18127673028456150858 10906281 52 18265920019419993413 10930396 42 18191280832647687080 11089746 13 16081089294540318303 11796584 16 16950289524196699987 12035758 1 18341055193532195266 12236239 1 16081374080604608499 12516196 113 18343303656451969493 12596602 18 16056889004874145839 13224815 77 18340784653995874647 13782708 43 17916037758804387998 13914758 101 16081361934663831989 14787075 74 16200433559141949474 14856354 85 12967123939341756965 14955137 171 10663807603511604963 15183329 4 16660649535330472943 15301273 46 18187366515908585966 15475509 8 8718830911592636422 15575132 122 14692577589133113922 15685185 35 15337406108508167768 15788980 27 16515696549743560661 15849732 13 16081364154961515866 17349148 13 18335711516088114559 17980427 23 18201734928932659113 18393751 57 17916855920209392466 200 152 18202568354862359407 20511986 3 18261384504201902039 20567600 234 18201434792443736408 20642791 13 18340212873716812773 21365058 27 15482672402973808076 21859007 373 16733248072014672597 22079108 93 17489864947502079398 22224240 67 17847055606031259526 23198884 109 14189578550614418168 23402539 116 18259704488936184111 23559900 14 18114756991700473068 3004659 81 17458357333532763246 3009799 131 18259702294460921335 339767 52 17748828518244112051 34797466 226 15123513622926121964 3633792 109 16226313847141708619 4258327 124 17345184700728730256 4325135 7 15339121247362258363 4340502 62 17775566446614566078 474 4 16271922740523583570 5104073 3 18198913508627200434 6004065 56 18272648000164247797 7226269 152 18187081745837423433 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 561.59 15.65 1.93 1.73 9.37 0.02 0.01 1.95 5.66 -0.58 0.01 1.56 -0.21 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1202.058 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 306.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 13 7 12 14 6 10 8 3 4 9 5 11 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10