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23 7 27 1 1 26 19 50 29 57 31 2 1 27 23 52 30 58 32 2 1 31 29 59 33 61 35 2 1 32 30 60 34 62 36 2 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 65 66 67 68 0.5826 0.2676 -0.8087 0.9463 -2.6146 -1.7792 3.3192 -0.1911 -0.1184 1.1835 -0.5897 -1.1287 0.831 0.167 -0.2482 1.7242 0.7254 -1.5612 -2.4732 2.0361 -1.0537 1.2896 2.9258 -1.3363 -0.2812 -3.6045 3.9052 -2.4392 -4.8372 5.1275 -5.9675 6.0582 -7.2057 7.2799 -8.3806 8.2495 -0.5516 1.8741 -1.2688 -1.1136 -1.8303 -2.4846 2.8271 1.7613 2.4494 2.2806 1.2888 1.1728 0.0752 -3.4035 -2.5398 3.6664 -3.0173 -3.1324 -2.0391 2.6113 -5.0269 5.4543 -5.7851 5.7356 -7.3983 7.6134 -9.1529 -8.8043 -8.1147 7.849 8.5041 9.1687 -1.6411 2.5884 4.0007 1.3879 1.7074 -2.2144 0.3773 -2.9579 0.1394 0.9978 1.839 0.5924 2.4856 -1.3635 2.9092 0.8906 1.375 2.3665 0.8568 3.4224 -2.1893 -1.7825 0.432 -2.8782 -2.527 0.0151 -0.0408 -3.8162 0.1835 -0.5131 -0.6085 -0.9689 -0.449 -1.4415 -1.2605 -1.9146 0.3074 0.6856 -0.1726 3.1925 1.5849 2.7492 3.0955 4.4393 3.4869 -1.5618 -2.8731 -1.3476 3.5254 -0.7213 -2.8064 0.0388 -3.458 -3.9386 -4.8047 0.7062 0.9326 -0.5896 -1.3652 -0.9183 0.3048 -1.4963 -0.6045 -1.7943 -1.9978 -1.8314 -2.9634 -1.3232 -0.5776 2.3772 0.1323 -2.8437 1.2681 2.068 -2.3173 -2.2957 0.8753 0.7812 -0.9848 -0.225 1.0756 0.7709 0.0716 -0.6299 -1.6397 -2.0387 0.3926 0.9932 0.9102 1.7141 -0.9918 -0.1955 -1.1587 -0.0874 -0.0279 -0.4961 0.4094 -0.3225 -0.0227 0.6873 0.4673 0.3994 0.0292 1.4321 1.8717 1.5651 -0.9929 -2.604 -2.7579 -1.5913 1.6771 1.2977 -0.0181 1.3276 1.8441 2.7125 2.5522 -0.8574 1.9516 1.0261 -1.354 0.3401 -0.7433 -2.8916 1.1739 -1.3565 -0.7818 1.7243 1.2269 -0.6342 -0.384 0.8853 -0.7349 2.4473 1.2509 1.3785 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0343700B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.0383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18408041801778614378 10930396 42 18340186550199437850 1100329 8 18339081604878920899 11578080 2 17981611777175051156 12035758 1 18273502285843608050 12788726 201 18264509355013640572 13140716 1 18336272356959457440 14068700 675 18202563995270497169 15131766 46 15839270498873115682 15219462 58 16627418849918266617 15439362 3 16597288842736331036 15849732 13 18186518817121344846 16728300 4 18045486527134067138 16945 1 18041013816441581476 17492 54 18043272269280791509 20028762 73 17989492944053911343 20691752 17 17679282316328117177 21304304 249 18412825802403552879 23419403 2 17344608552198084970 24893992 56 17968101954437329067 3178227 256 18339657723650367715 3383291 50 18412824672928193162 4340502 62 15410898452638803709 57527295 17 17906178708198813511 57527452 28 18333453123141447050 58260988 393 15123240887912596651 9896288 288 17984424040192939008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.91 13.92 4.15 1.9 1.31 0.59 -0.66 -10.84 3.98 -0.36 0.13 0.83 0.36 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1488.749 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 28 14 31 17 23 32 26 24 21 19 8 25 29 5 12 6 27 30 10 15 16 18 13 20 22 11 3 9 7 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.43 10 0.14 11 0.12 12 0.06 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 19 0.49 2 -0.68 21 -0.06 23 0.08 24 -0.12 25 0.71 26 -0.14 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.45 52 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.53 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 24 25 rings 8 9 10 11 12 13 15 16 17 rings 36 6 4 2 5 5 0 0 1 231