5283129 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 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 11 51 17 54 20 56 20 6 7 25 26 9 27 28 12 29 30 10 11 31 32 15 33 34 13 35 36 18 37 16 38 20 39 40 16 17 41 42 44 45 46 43 19 47 21 48 22 49 23 50 24 52 24 53 55 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 11 1 8 18 37 1 1 17 2 14 19 47 1 1 12 7 38 16 14 43 1 1 18 11 48 21 50 23 2 1 19 17 49 22 52 24 2 1 23 21 53 24 55 22 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 -5.2152 3.5939 -9.6665 -9.8839 7.7298 8.4492 6.4158 -5.5866 9.8325 -7.0904 -4.9756 5.3314 -7.6762 4.3124 10.6002 4.3937 3.3651 -3.5008 1.9173 -9.1755 -2.6298 1.0418 -1.2259 -0.3567 7.5543 8.4117 8.5563 7.8183 6.097 6.5975 -5.4129 -5.0852 10.4371 9.7223 -7.2841 -7.6115 -5.5151 5.3196 -7.2179 -7.4599 3.985 5.3026 3.6402 10.7712 11.5733 10.0479 3.5979 -3.1299 1.5821 -2.9678 -4.9776 1.3814 -0.8854 3.0283 -0.696 -10.6401 1.7885 -3.3338 0.1416 0.7891 0.016 1.3589 0.0461 0.1808 1.2872 0.4771 0.4228 0.8354 0.2443 -1.1807 2.5965 0.2878 -1.9314 0.1838 -1.677 0.4363 -0.3001 -1.1936 -0.4959 -0.9798 -0.4251 -0.6682 1.8241 2.0332 -0.9807 0.4941 -0.859 0.8252 0.5408 0.9262 1.5147 -0.1581 -0.1969 1.9101 0.9385 -0.7821 -1.304 -1.6514 0.9333 2.96 2.4636 3.3649 -1.6749 0.4251 -1.9279 -0.56 1.9028 -0.9528 -0.2397 -3.7917 -1.2372 0.2536 1.9358 -0.1548 -2.547 -0.3823 0.0129 -0.1659 0.8033 0.1938 -0.8175 0.1365 1.584 0.1282 -1.2573 -0.963 -0.8321 -0.6592 -0.0159 1.7764 -0.3323 -1.3147 0.8777 0.5618 1.1658 0.2659 -0.9765 0.5342 0.8224 -0.7578 1.0129 1.7884 -0.1087 -0.5401 -0.2881 -1.8471 0.4342 0.8638 2.3108 0.2882 -1.9703 -1.5749 -2.0044 -0.9444 -1.1025 0.186 -1.315 -1.3822 1.0247 2.7727 -1.3368 -0.1213 2.8721 1.5662 2.1667 0.4909 -0.735 -2.5887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509D3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.5654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 143 18040152928722286976 11476731 38 18130792270329737587 12838862 33 18411134767164857152 13627175 4 11959726019495830293 14117953 113 18340496638443978836 14344974 52 16128650882493378800 14429380 56 18412541024349318656 15419008 145 12252175252403115903 16992752 21 16702302339701764297 17134984 74 13830142663925405604 1754911 235 17846780710786255745 1818759 1 10807940353982832828 18335252 114 18272092704333158568 195137 95 16298380241599138407 20105231 36 11743836967453762677 20554085 129 16877938335396119673 20771845 65 9799689303772879834 21150785 3 17704351061577945195 21585481 151 12823289127247630861 21591340 7 17989201526491790578 23081809 10 17916872301236148795 246663 6 12391511992702783795 306946 40 17676482856475994109 45377200 153 15051441752553949479 5283384 27 18260268555538858674 54039377 194 13110964232203861633 5719381 82 11023832760721230644 636775 8 15913325819523353669 9980921 7 18261958539017320356 9995097 26 14045738231554871946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 39.87 2.05 1.58 8.34 0.8 -0.04 -29.85 -17.35 -5.32 -0.32 4.47 -0.36 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 68 78 53 54 130 92 71 124 105 79 119 100 24 115 75 27 47 86 122 120 22 69 58 29 65 117 23 39 63 129 11 40 118 88 98 74 96 106 26 56 66 103 94 46 4 125 76 32 34 101 64 104 72 67 61 127 85 114 109 84 70 102 6 60 90 5 57 112 123 62 132 77 28 83 31 95 19 49 50 126 25 59 30 131 73 52 89 128 17 42 82 10 41 91 97 44 121 16 12 110 107 111 37 9 99 35 33 133 43 21 81 93 51 87 116 113 38 18 48 80 45 36 55 15 108 8 2 13 20 14 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 11 0.42 12 -0.29 13 0.06 14 0.14 16 -0.29 17 0.42 18 -0.29 19 -0.29 2 -0.68 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.65 38 0.15 4 -0.57 43 0.15 48 0.15 49 0.15 50 0.15 51 0.4 52 0.15 53 0.15 54 0.4 55 0.15 56 0.5 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 5 6 7 9 12 hydrophobe 24 2 2 0 4 4 0 0 1 1