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47 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 62 63 64 -4.9047 1.6321 3.9909 -2.7528 0.937 -4.4213 -4.8385 6.3939 -1.2597 -0.3771 1.0875 1.7 -2.646 -1.1805 -0.6823 -2.6401 0.8152 3.2377 1.8874 -1.3239 3.3712 3.9305 -3.822 -3.6171 3.5434 3.8183 4.9401 -4.1956 4.8216 -3.911 5.4621 -3.865 -5.131 -0.367 1.1324 -1.0572 -0.8711 -0.7829 -1.2538 -2.8373 1.1466 1.5025 1.7593 -1.8566 -0.3411 -1.8477 3.5334 -3.483 -4.6593 -3.4484 3.2886 4.6138 3.0044 3.4027 0.4168 5.4051 -3.3354 -4.9589 5.1942 -3.0041 -3.7343 -5.2867 -5.0684 -6.0103 2.963 -0.6137 -1.9931 -0.7579 2.8374 1.3551 -1.4835 -1.2533 0.7477 -0.4058 0.0004 0.4809 0.0328 -0.942 1.1818 -0.9373 1.5622 0.8217 -1.1774 1.9608 -0.8635 -0.4002 0.9554 -0.6232 2.0408 1.1485 -1.0596 1.3419 0.4929 -1.4687 -0.6532 -2.2421 -3.0488 -1.2112 0.8147 -0.3086 -1.9557 0.3691 2.0329 -1.9687 1.6742 -1.4493 -2.072 2.7974 2.3328 1.7307 -0.0979 -1.3542 -0.7155 0.3589 2.9892 2.0984 2.009 2.0021 3.4699 -1.9261 1.3706 0.6762 0.7908 -2.9181 -1.5314 -3.774 -3.5956 -2.3971 1.2219 1.0556 -2.3156 0.8276 0.2891 -1.2266 0.1594 1.8939 -0.4038 -0.9293 -1.1529 0.2075 -0.3636 -2.1101 0.9605 -1.5879 0.8982 0.0784 -1.734 -1.3726 -1.8642 -0.542 -0.2296 -2.7167 -0.8227 1.4469 0.048 1.1831 2.0382 0.957 1.3689 2.2538 2.4836 -0.1765 -1.8829 -2.9959 -2.3872 1.69 1.3482 -1.2686 1.937 -2.7242 -1.1099 -0.9055 -1.6666 -2.3039 -2.6296 -3.5239 -2.3978 -3.1668 -0.3374 -1.0611 -1.7741 1.9781 0.8129 -0.4097 1.8513 1.5865 3.0113 2.223 3.0766 1.678 3.4294 2.5219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069902200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.407 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338526252474726427 10369192 42 17246962139874764204 10928967 22 16515404079455504530 11405975 8 18335143080865792585 11763715 3 17095821987050270053 11796584 16 17677040257827553978 12422481 6 17774994649418846206 12553582 1 17917999420576040892 12633046 712 18040990782652974037 12633257 1 18186803552115571697 13140716 1 17272307750967500640 13224815 77 18272090517255730316 13583140 156 18336817632784832395 13675066 3 18202285805257731348 13782708 43 18042122232011667011 14251751 18 17749103401005478530 14739800 52 13901897900418273026 14856354 85 18041002821145806271 14950920 106 18333452066452612697 15361156 5 18343024367771952924 15788980 27 18340757200454220036 15799311 1 17749118759281040850 17349148 13 18202274840723143836 1813 80 18408888434274905732 20511986 3 16127793185365319684 20739085 24 17416994809564574340 20775438 99 15216125662968554978 21033648 29 17846225423376133609 21421861 104 18127402351121804122 21859007 373 17910390589437497860 22182313 1 17916301646058618292 22393880 68 10737284662269918440 23559900 14 18268161872279299630 23569914 152 13482733272440720747 2838139 119 16771832031716656297 3380486 145 17632574950911886625 3472631 163 13254532932925704299 3633792 109 16486403283884681845 392239 28 16988551429816772202 460360 51 17703522007776810848 5104073 3 18335704965830991680 563151 248 17749689410996872537 6009941 240 18335977575863119993 9981440 41 17988646230085201073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.1 12.73 2.62 2.53 4.73 0.54 -0.1 -3.44 6.55 -2.93 1.02 -0.78 -1.45 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1371.549 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.29 12 0.34 13 0.34 17 0.28 18 0.28 2 -0.34 21 0.48 22 -0.28 23 0.45 26 -0.29 27 -0.14 28 0.35 29 -0.14 3 -0.34 30 0.66 31 0.54 32 0.06 4 -0.43 5 -0.68 54 0.15 55 0.4 56 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 33 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 31 rings 6 9 10 11 12 15 17 rings 33 9 9 0 0 0 0 0 1 2