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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 -5.8863 2.0497 -2.211 0.9748 -4.2105 -5.2433 6.7885 -7.3849 -5.4926 -5.2367 -0.9248 0.2311 1.5896 1.9467 -2.115 -0.2942 -0.6049 -1.8247 0.7622 3.3697 2.6824 -1.1181 4.0493 4.3763 -3.4638 -2.297 3.3789 3.8025 5.469 -3.846 4.8878 5.7952 0.3417 1.524 -0.0905 0.1839 -0.6052 -1.3703 -2.2993 0.7084 2.4457 2.7219 -1.3804 -0.2235 -1.9171 4.0676 4.7972 -1.7669 -2.1192 -3.37 3.0299 4.3909 2.7417 -1.4717 3.2145 0.2546 6.1454 -3.5304 -3.3708 5.139 2.1007 0.3261 -0.9792 2.5028 -1.8693 0.5802 1.5214 1.8511 2.7917 2.6924 -0.7223 -1.6002 -1.2455 0.2511 -1.3925 -3.0279 0.726 -2.9148 1.1932 0.6459 -2.2044 -0.8133 -1.8438 -0.4062 -1.023 -3.7766 0.672 2.0416 -0.1182 0.4387 2.335 1.2674 -1.4349 -1.3731 -3.4122 -3.7091 0.8483 1.4172 -3.3143 1.2901 -3.2338 -2.1896 -1.8218 -0.5247 -0.1454 -2.0061 -2.5266 -3.5372 -4.8361 -3.6457 -0.2643 0.8496 1.4713 -1.3582 2.8855 3.0712 -0.8926 0.9429 0.9109 3.3594 0.1609 1.1993 1.691 -0.0351 -0.6931 0.0372 1.527 0.3016 -1.1413 1.4084 -0.4092 0.118 -0.5034 -0.1761 0.3332 -0.0399 -0.017 0.1857 -0.5594 -0.7501 -0.0039 -1.9483 -0.5703 -0.2597 -0.2038 1.3529 -2.2969 -0.3209 0.4655 -0.1086 0.402 0.8544 1.2008 -1.589 -1.0464 0.6722 1.0741 -0.3846 -0.7202 -1.648 -0.2972 1.0932 -2.2818 -2.5059 -2.2858 -1.6539 -0.1486 2.2801 1.1388 1.5256 -2.7415 -2.6838 -2.693 2.1928 -0.6715 -0.3575 0.8121 -1.0249 0.7532 0.6516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036B59A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.2532 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.191 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 12607407710697631790 10675989 125 18196937656357083161 10906281 52 18114190787021768620 11578080 2 17416945382996731360 12107183 9 18262227829715436866 12236239 1 17704072936496734782 12422481 6 17386009425427859509 12633257 1 16805602615907182590 12788726 201 17489594415485283496 13140716 1 17977666747050645826 13224815 77 18200037394838199262 13583140 156 17915743282787364394 13782708 43 12396298175039695049 14466204 15 18410009944477342465 14790565 3 18337677408371510325 14950920 106 14923953357627722317 14955137 171 12179849402775229983 15021287 119 16732978747495336164 15238133 3 18334583455533400876 15788980 27 16516514651098989598 15840311 113 18340492141312143469 16112460 7 18270123400833770161 20511986 3 18059563707368283578 20715895 44 18411138013400282616 21033648 29 18333741208315127163 21279426 13 18341335496067275527 21298829 104 18413951684893545872 21304253 335 18409172107963226332 21421861 104 17895461541462694258 21859007 373 17751064826222024588 23522609 53 17458921447897322700 23559900 14 18411421705271636782 23569914 152 17126228770868934884 2838139 119 18270396088797659093 335352 9 18337677416972098822 34934 24 18413385458280861390 350125 39 18336549309573001852 3680242 22 18186794747859675194 4073 2 18334297612791396738 4093350 32 17346320358247134908 4340502 62 18408887300028778549 460360 51 18264225736510294666 5104073 3 18260547822644345659 6086070 43 16845280688129904552 7226269 152 18272932717498687793 9981440 41 18408889563851622971 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 14.45 3.66 1.32 6.53 1.09 -0.25 -12.78 3.19 3.46 0.78 -0.45 -0.1 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.469 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 8 14 9 3 12 5 6 10 7 4 15 13 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 1.37 10 -1.03 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 7 -0.57 8 -1.03 9 -1.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 6 2 0 0 0 0 1 6