16620519 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 17 17 18 18 20 20 21 22 22 23 24 24 25 25 26 26 27 13 19 10 11 12 13 14 40 19 20 45 16 21 8 9 28 29 10 30 31 11 32 33 34 35 36 37 13 38 39 15 17 16 18 19 22 41 23 42 21 24 25 23 43 44 26 46 27 47 27 48 49 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 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 2.8707 -2.675 3.9242 0.7319 -3.4352 -2.0841 6.1826 5.5045 5.9834 4.0417 4.5054 2.5247 2.0926 -0.0477 -1.4097 -2.0917 0.5657 -2.1584 -2.7681 -3.4374 -2.7496 -0.183 -1.5452 -4.1076 -2.739 -4.0899 -3.4058 7.2517 5.7575 5.5627 6.0415 6.5542 6.3813 3.629 3.4763 3.9571 4.4328 1.8752 2.4032 0.2265 1.6114 -3.2221 0.2931 -2.1283 -3.919 -4.6404 -2.2117 -4.6079 -3.3921 1.6985 1.3101 -0.7592 0.8857 -0.7221 -0.1811 -1.8956 -0.5997 -2.1307 -0.5625 -2.0451 -0.6741 0.782 2.0647 2.0084 0.718 3.2962 3.1834 0.4764 -1.6776 -1.3985 4.4712 4.4149 -2.8898 -2.3594 -3.8392 -3.5748 -1.8574 -2.7357 -0.4969 0.2548 -1.3842 -3.1139 0.4103 -1.33 -2.8824 -2.1568 -1.2864 -1.0294 0.0204 3.4302 3.1559 5.431 5.3298 -0.9349 -3.1037 -2.1664 -4.785 -4.3149 -0.9907 2.3821 -0.3048 -0.4644 1.6116 -0.7841 1.1618 1.5921 -0.3311 1.1469 -0.7154 -0.7209 -0.7461 -0.3933 -0.0975 0.1525 -0.6231 -0.032 1.4925 0.5926 -0.5882 -0.5573 -0.2618 0.7696 -1.6043 -0.2504 -1.4363 1.3976 1.7247 2.6817 1.161 -0.898 -0.6067 1.4391 1.6921 -0.2639 -1.8041 -0.0837 -1.7525 -0.2925 -0.8568 0.1906 -0.7362 -0.2123 2.4791 1.6921 -2.5355 -0.1215 -2.2312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FD9BE700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 77 18336535118526568653 10462674 125 16554486323856227638 10483366 6 18267001888144908077 10622 236 17984981755103771463 11014199 57 18410858793276374582 11049842 53 16966640078578175300 11370993 144 17345196589076613274 11552529 35 18130786729136221218 11578080 2 17557421287408776249 12107183 9 18269293403547669739 12553582 1 18339654450120254071 13004483 165 18411425033486026329 13583140 156 17773859944897573076 13911987 19 17248103428617662900 14114206 34 17312820450946673688 14117953 113 18341618084010527175 14674994 50 17702643532894251933 14844126 61 18263078821207257712 14950920 106 17775566408266069250 15042514 8 18337677421182611197 15131766 46 15144108553613684206 151778 21 10015050649818674774 15230672 131 17545048105025513774 15342168 16 10231217921900900483 16728300 4 17534062956980641329 17974551 9 15405879048913928797 20775530 9 18198349656878294127 21033648 29 17767951053372766952 21133410 58 18049988189747615759 23598288 3 18261406494002038677 23728640 28 18192712237493355081 3383291 50 18265612083566581393 3459 110 18059562612410112472 345986 75 17699868498827309699 4409770 3 18190740834846462389 463206 1 18187648075814471859 484985 159 18261946337068324335 5080951 261 17752186315750990708 508706 21 18198624324659271998 5223283 242 18044919402920405511 5364581 5 18340189831739639840 56633871 153 18342188747519742939 613672 6 18266440157044871982 7970288 3 18336264655873158074 9981440 41 17760932835881295425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.98 11.62 5.88 1.52 19.99 4.01 0.59 -14.68 3.19 -5.99 -1.72 -0.42 -0.46 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.187 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 81 4 62 12 30 88 17 78 6 46 89 61 13 105 104 69 97 37 95 96 86 106 67 35 72 8 71 44 9 24 101 108 27 60 93 70 56 85 29 80 75 49 5 92 87 34 23 109 19 65 26 39 107 76 83 16 50 58 94 31 79 77 38 22 43 64 47 25 48 55 73 42 66 100 84 74 3 7 82 11 32 10 103 51 36 91 52 33 40 98 102 59 57 90 20 28 15 68 63 53 21 99 18 1 14 54 45 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.57 14 0.12 15 0.09 16 0.36 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 0.12 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 6 -0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 6 14 15 17 18 22 23 rings 6 20 21 24 25 26 27 rings 6 3 7 8 9 10 11 rings 6 5 6 16 19 20 21 rings 27 0 0 0 0 0 0 0 1 8