7622 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 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 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 -0.0114 -0.2942 1.3047 -1.0477 0.7951 1.629 -2.4179 0.5077 3.0102 -3.5178 1.6057 3.3259 -4.8892 -0.385 -1.2201 1.3629 2.1061 -1.056 -0.9098 0.8843 1.7727 1.5854 0.9234 -2.4191 -2.6981 0.4178 -0.449 3.0584 3.7779 -3.518 -3.324 1.3758 2.5712 1.7042 4.32 2.5989 3.3132 -5.659 -5.1325 -4.9324 -0.0115 1.3531 -0.44 -0.9281 2.3078 -1.8384 -0.4748 3.7438 -2.2972 -1.4352 4.6948 -3.7024 -0.9719 1.4069 1.7365 -0.4187 0.1901 -1.0104 -1.9321 2.2638 2.0672 -1.8549 -2.5868 -0.3995 0.5025 3.7902 4.0771 -2.2782 -1.608 -1.5141 -2.4382 5.7163 4.4137 4.6936 -4.0073 -4.4248 -3.7508 -1.6766 0.0129 -0.9085 -0.1798 0.2686 0.297 0.2802 -0.2169 -0.2258 -0.2209 0.2229 0.2435 0.2329 -0.2261 -0.2434 -0.2321 1.3612 -0.1687 1.3929 -0.0961 1.3749 -0.1304 -1.3095 0.2103 -1.3221 0.1465 -1.3155 0.1829 1.3145 -0.1959 1.3386 -0.1273 1.3265 -0.1647 0.0929 0.2067 -1.3163 0.0985 0.1414 -1.3369 0.0978 0.1795 -1.3242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001DC600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.1761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18049723215374593157 11357001 24 17832712274661783459 11833330 49 18120369848347378640 12500047 106 17186718317499024266 12532896 13 16827555117106481094 136203 1 17906452121484628570 13955234 65 18266465489246949435 14178000 15 18412824681591252945 14178000 22 17330267780539640809 15042514 8 17906459822740804875 17539 30 17907849609385283951 19021347 4 17329711436092452704 20524608 308 17547292198976071322 20645477 70 18263634229884363759 20671657 1 18267309909713159303 20671657 53 18341333305971869603 20711985 344 17904470810132191643 20871998 22 18411976927655551131 21426921 1 17906455420626777270 21499 59 17762049244200051077 21524375 3 17251727453259806361 2255824 54 18269556207462904167 23526113 38 18187366540834436323 23530152 11 17617940669819812958 23558518 356 17829619353386393034 3071541 12 18338802346068184257 3091708 16 9284973820778675496 532947 4 18124042479710093948 54173680 148 18050285860348289563 58779409 8 17114390238846448830 6025842 7 18123463041435421055 68521 5 18122908620574762934 7364860 26 18338516472960540443 77188 2 18410855417183763716 81228 2 18050568439131569601 81539 233 17975689807916673085 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 262.55 6.2 6.09 0.67 7.86 7.59 -0.01 -7.66 0.4 -7.84 0.4 0 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 469.359 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 129 23 97 123 124 130 5 121 83 126 136 88 95 140 99 84 27 6 100 107 73 10 77 132 43 137 80 60 133 119 54 81 92 120 112 74 57 135 98 15 79 87 114 111 76 35 63 109 24 105 139 11 115 69 26 89 141 93 68 134 91 138 85 65 50 127 101 28 122 125 86 44 116 51 67 117 113 39 55 108 75 29 72 48 58 70 128 49 71 110 106 103 4 40 59 38 61 36 56 90 47 96 78 25 30 13 62 46 131 3 42 102 64 32 94 12 22 19 53 2 31 45 41 14 20 7 52 104 16 17 118 66 9 18 33 82 8 37 21 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.81 2 0.27 3 0.27 4 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 11 hydrophobe 1 12 hydrophobe 1 13 hydrophobe 13 0 0 0 0 0 0 0 1 1