5371562 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 15 8 8 8 8 8 7 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 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 10 9 15 11 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 -1.8697 -0.9999 -3.3879 -1.7462 -1.5078 3.1876 3.1897 0.3672 1.1159 0.9668 2.5959 -4.4553 -2.0716 4.6152 0.6682 1.8856 0.2732 1.1682 2.6161 -4.4122 -4.4026 -5.3999 -1.3545 -3.0838 -2.0206 5.1591 4.8234 4.9197 -0.3783 0.937 0.1515 -0.5525 -1.5936 1.0369 -1.2294 0.9772 -0.0535 2.3051 0.0049 -0.7229 0.5529 -1.4353 -1.0146 2.2056 2.889 2.8852 -2.0375 -1.6097 -1.0195 -0.2027 1.3639 0.9103 0.2302 -0.501 -1.8163 -2.176 0.318 0.6219 0.517 -1.2881 1.1233 -0.4565 0.0465 0.4509 0.0205 0.7959 -0.1591 0.1951 -2.113 -0.0723 -0.2078 1.3822 1.4119 -0.1102 0.2703 0.8328 -0.8553 0.3712 -1.9662 -1.9102 -3.1561 0.0868 -1.0752 0.6708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051F6AA00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.6331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18411703175293360698 12186901 62 16588016875695181391 12251169 10 15913324684945163882 12932764 1 17022900151324567304 13083527 12 12028926124894917349 14115302 16 18114194058884923927 14123260 362 12324535203231794094 18186145 218 17894907404233498448 18511873 20 17988927781949277761 20201158 50 18408610244694994554 20361792 2 18131624582682123980 20645477 70 18410579483158379230 20653085 51 16298392318651730652 20871998 184 17630328536928947116 20871999 31 17313387790250936206 21119208 17 16515689939625653986 22802520 49 17750500806837213204 23402539 116 18201433623627160282 23557571 272 17385999615707114148 3286 77 18411699932825219063 81228 2 18056774121894023792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 257.64 7.48 1.69 1.24 1.88 0.59 -0.7 -3.78 -0.22 1.1 0.46 -1.06 0.1 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 476.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 111 142 16 148 6 138 51 134 31 61 64 75 98 140 147 39 132 80 70 135 72 77 81 5 34 129 97 128 47 139 107 101 22 109 71 55 84 37 36 99 59 43 14 45 124 10 92 7 40 133 73 93 141 48 15 145 86 65 42 44 2 23 146 29 114 28 91 21 76 137 125 89 41 87 144 122 113 110 32 143 60 30 95 50 3 27 136 88 18 63 102 112 126 20 68 120 151 131 4 1 130 38 58 49 150 121 82 119 54 52 67 12 106 103 33 17 115 24 19 57 8 127 118 105 79 90 123 56 69 74 94 149 13 96 78 25 83 35 104 117 108 116 26 66 62 100 85 11 46 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.51 10 0.14 11 0.62 12 0.28 13 0.28 14 0.3 15 0.15 19 0.37 2 -0.35 3 -0.55 4 -0.55 5 -0.7 6 -0.57 7 -0.73 8 -0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 acceptor 1 6 acceptor 1 7 donor 14 0 0 0 1 1 0 0 1 2