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53 54 55 56 57 58 59 60 61 62 63 0.4751 3.1754 -3.4343 -0.7382 4.9585 -2.1166 -1.452 -2.1797 -1.3731 -2.8574 -4.3724 -3.9755 -4.8834 -0.5627 0.6767 -1.5837 1.3454 -1.139 1.4801 -2.8876 2.7493 2.8752 -1.9791 3.5104 -3.7166 -3.2631 3.6612 5.8528 5.7146 6.0399 -1.4866 -0.4752 -2.0121 -1.1517 -2.6739 -2.3664 -2.4248 -2.6441 -4.0845 -4.7497 -4.8265 -3.1838 -4.5731 -5.8585 -5.0825 0.048 -0.0307 -1.2988 1.0977 -3.3184 3.265 -1.6407 4.5887 -4.7169 -3.9041 5.2957 5.6475 6.8722 6.3886 4.6942 5.3329 7.0503 5.9861 4.2127 -1.9248 -1.9137 1.3508 -0.8489 -2.2169 -0.8921 -3.136 0.1015 -4.489 -4.3706 -3.0454 -3.9469 -0.4765 1.42 2.368 2.6595 3.7014 0.2605 2.092 2.7221 0.3282 4.7049 1.5604 3.0924 4.4008 -0.8932 -1.9842 -2.8145 -2.0225 -2.7062 -1.1099 -0.4528 -3.331 -2.6197 0.3229 -5.009 -5.1122 -1.6128 -3.6705 -5.3395 -3.6324 -2.6392 -3.4604 -4.8502 -1.3609 0.2571 -0.89 -0.7363 1.0969 3.6803 5.7372 1.6663 2.8441 5.1822 -0.0067 -2.6111 -1.5957 -3.6765 -3.2075 -1.2008 -1.6043 -2.674 0.3264 1.126 0.6283 0.3793 0.1062 0.0497 -0.3465 -1.1792 0.8188 -0.9546 -0.8267 1.3788 0.5488 1.9743 0.4384 -0.1318 0.3983 -0.2282 0.5032 -0.5984 0.4499 0.5494 -0.7426 0.526 -1.1133 -1.1823 0.6296 0.0906 -1.1799 -2.4384 0.8022 -0.7866 -1.1808 -1.5129 -2.013 1.2281 -0.0924 -1.8324 -0.0961 -1.583 -1.0704 1.8603 2.2037 0.416 1.1401 1.7747 2.5915 2.6832 0.3483 -0.5684 0.4381 -0.8062 0.5945 -1.4563 -1.5788 -0.3476 0.9649 0.1863 -1.117 -1.2612 -2.5894 -2.3885 -3.3165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F5A0000001D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.1115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17109303907190741298 10622 236 17268898487776110167 10940486 97 18261679164897237996 11578080 2 17487031591620786065 11763715 3 18117579493867958630 11991303 11 18042406816259181335 12107183 9 18271540783539658611 12553582 1 17904470050012293737 12788726 201 18115292509766385897 13540713 4 18343291570920420720 13690498 29 18338252508977394390 13692115 46 18052001150212254390 13757389 114 18117570521971694292 13785724 45 18266189511839212523 14251757 5 18266181617614833060 14918310 93 17771931560089301446 15131766 46 15432047551074375646 15361156 5 18188224177236639474 15444296 8 18341897398070250510 15664445 248 17690290725450803860 1813 80 18124043591837604735 19301676 85 17476926753508228606 19319366 153 17244429591070198746 19958102 18 17904197023853472148 20101258 96 18334866047280794803 20775438 99 17477431768868548149 21307412 95 17913216365002189350 21344244 181 18270099237843258397 21478907 32 18265043807658248465 21703447 108 18266722753461006976 21781051 124 18043831817805243705 22033318 11 17907615689431616667 22849339 104 18195820565697339654 23379529 103 18341613737081370054 23559900 14 18268136575449985896 24771750 20 16527230710408526901 255183 451 18124318456992054855 3383291 50 18124308311951572144 3737641 26 18266179624412624698 4144715 1 17609212709035739355 4394409 98 16895976635357315310 44062 13 18338800018344018614 4409770 3 18336543799172074319 513202 73 18409455803765849483 59025328 239 17481387867260045647 6695519 79 16914223434773023930 6898599 12 18263092015884861324 70251023 43 18265618873519213810 7164475 11 18263076776750349612 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.42 11.09 8.11 1.43 13.85 1.86 -0.29 -14.89 -3.45 -10.05 -2.75 0.57 -0.78 3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 29 17 37 22 6 36 25 40 43 26 45 41 23 31 35 46 16 44 20 39 21 30 7 38 24 33 14 34 27 28 19 42 4 32 12 5 18 11 3 15 2 9 10 13 8 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 12 0.27 15 0.1 16 0.1 17 0.1 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.3 3 -0.9 39 0.36 4 -0.57 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 0.27 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 cation 1 3 donor 1 30 hydrophobe 1 4 cation 1 5 donor 6 1 4 15 16 17 18 rings 6 15 17 19 21 22 24 rings 6 16 18 20 23 25 26 rings 7 3 6 8 10 11 12 13 rings 30 2 1 1 0 0 0 0 1 2