388431 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 69 70 71 72 73 8 8 8 8 7 7 7 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 21 23 23 25 25 26 26 27 27 28 29 29 30 30 32 33 33 34 34 35 35 35 36 36 37 37 38 39 39 39 40 40 40 22 24 31 39 31 12 13 14 15 16 20 19 21 22 22 24 26 20 29 20 30 21 27 15 41 42 16 43 44 17 45 46 47 48 49 50 18 51 52 19 53 54 55 56 23 24 25 28 31 33 34 28 35 57 32 58 32 59 60 36 61 37 62 63 64 65 38 66 38 67 68 40 69 70 71 72 73 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 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 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 1.3999 5.5739 6.0058 6.8235 -4.469 -7.2787 1.6304 3.5161 -9.0974 -9.4239 1.8049 -5.2756 -5.0097 -3.0708 -6.7309 -6.4555 -2.1682 -0.6986 0.2306 -8.6648 2.3975 2.1362 3.7261 4.3601 4.4718 4.1026 2.548 3.8753 -10.4383 -10.755 5.875 -11.3246 4.6792 4.0902 1.8616 5.2435 4.6545 5.2311 7.3404 7.2828 -4.8802 -5.2368 -4.4349 -4.97 -2.7573 -2.9249 -7.2924 -6.801 -6.4932 -6.8171 -2.2833 -2.4363 -0.3976 -0.589 -0.0669 0.1188 4.4292 -10.7928 -11.3717 -12.3961 4.6895 3.6525 2.3578 0.8167 1.8737 5.691 4.6467 5.6705 7.8519 7.8814 8.2883 6.7568 6.7274 2.4277 0.368 -2.31 -2.1303 -0.5839 -0.0883 0.1652 1.4796 1.2846 -0.9289 -2.2184 -1.1751 0.7318 -0.4674 -1.3546 0.6151 -0.3083 -0.1756 0.0172 0.098 -1.0252 1.4342 -0.9477 0.352 -2.1274 2.772 -3.3416 -3.3499 1.4298 -0.7157 -2.1855 0.4548 3.0107 3.7778 -4.6298 4.255 5.0222 5.2607 -2.3789 -2.514 -2.1618 -0.5487 1.1927 1.4177 -1.3841 0.358 -1.7161 -2.1181 0.073 1.6331 -1.1745 0.5799 -1.0691 0.6717 0.9307 -0.7932 -4.2805 2.3837 -1.5394 0.5987 2.2397 3.6046 -5.1359 -4.4613 -5.2866 4.4414 5.8048 6.2295 -3.2463 -1.4656 -2.5692 -1.6619 -3.4136 0.6483 0.0588 -1.3403 0.8039 -0.2033 -0.3429 0.9889 0.3226 0.1696 -0.7255 1.1702 -1.2779 0.1608 -0.6159 -0.8386 0.6489 0.6072 0.195 1.3891 -0.2978 0.8956 0.6684 0.5165 0.2548 0.4102 0.0311 1.0598 0.6844 0.1998 -0.6677 0.0141 -0.2102 -1.2165 0.9976 1.3676 -1.4976 0.7164 -0.5313 -1.8537 -3.3603 -1.5483 -2.1795 0.9701 -0.6966 -1.1326 -1.3246 -1.7088 -0.0535 1.6026 0.835 1.271 1.1885 -0.366 -0.4937 1.9199 2.1188 0.6088 0.5753 -1.0111 -0.1749 -1.9825 1.9773 2.2018 1.6484 0.492 -2.4695 1.4694 -0.7501 -1.422 -1.5829 -3.7869 -3.8035 -3.6455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005ED4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.5768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18335979861397560168 11135609 127 18338793528416553424 11181472 205 18272376339773592017 11607047 191 17557961104742097832 11607047 74 17703785968905718952 12089408 11 18272368703627376373 12522641 24 18409166606057495804 12664476 115 17676485029977164253 13540713 4 17970645193040064674 15276724 80 18408879625946100725 15439362 3 18264771133666054872 15530121 191 18040426661107911893 1577012 14 18272082860294470469 15840311 113 18408041831965153205 19304671 126 18113899390227779161 21792965 169 18201734946207168545 23522609 53 18059594489926798881 23569914 152 18057629662853042036 4073 2 18189051053490004683 4197921 191 18341894091942386121 4516262 110 18337388369984375757 45270241 37 18408604773512853167 4625314 4 18410572890884616415 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.84 33.58 5.9 1.56 119.48 5.23 1.11 1.75 12.87 -19.88 -0.22 -3.51 -1.06 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1644.281 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 18 44 11 35 17 43 23 41 29 20 31 45 3 19 13 12 38 34 40 21 46 42 6 10 9 25 33 47 50 39 14 26 15 30 22 48 2 4 27 49 7 32 37 8 5 24 16 28 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.57 10 -0.62 11 -0.62 12 0.27 13 0.27 14 0.27 15 0.37 16 0.37 19 0.3 2 -0.57 20 0.72 21 0.43 22 0.69 23 0.09 24 0.54 25 0.09 26 0.12 27 0.17 28 -0.15 29 0.16 3 -0.43 30 0.16 31 0.63 32 -0.15 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.57 5 -0.81 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 68 0.15 7 -0.48 8 -0.24 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 4 6 9 10 20 cation 6 11 21 23 25 27 28 rings 6 26 33 34 36 37 38 rings 6 5 6 12 13 15 16 rings 6 7 8 21 22 23 24 rings 6 9 10 20 29 30 32 rings 40 0 0 0 0 0 0 0 1 1