6828575 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 35 35 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 18 19 20 21 21 22 23 24 22 23 10 20 10 11 34 13 19 38 8 9 25 26 10 27 28 12 29 30 14 15 31 32 33 14 16 35 17 36 17 37 39 19 20 21 40 22 23 41 24 24 42 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 18 20 21 19 6 40 3 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 -7.8375 -5.2198 5.2332 -4.9186 3.5353 -1.303 7.2944 5.8238 8.2402 4.8505 2.3525 9.6962 -0.0428 1.1228 2.4496 0.0378 1.2841 -3.7159 -2.5304 -4.9567 -3.84 -6.2554 -5.0431 -6.2572 7.4962 7.4956 5.6165 5.6151 8.0499 8.0507 9.926 9.925 10.3553 3.3902 1.0632 3.3738 -0.8291 -1.2598 1.3465 -2.5242 -2.9467 -7.202 -1.0478 3.9362 -1.3597 -2.0303 0.2618 -0.011 0.5622 0.9779 1.7656 -0.1947 -0.5153 1.3267 -0.644 0.1222 -1.8968 -2.0365 -2.6629 0.0395 -0.5754 -0.8042 1.4821 -0.0569 2.0754 1.2859 -0.0598 -0.0654 1.591 1.5901 2.3844 2.3898 0.7308 0.7255 2.2005 1.2692 1.2079 -2.4552 -2.6872 1.0012 -3.7475 -1.6571 2.0978 1.8239 0.0034 0.0005 0.02 0.0021 -0.0014 -0.0022 0.0021 0.0012 -0.002 -0.0006 -0.0032 -0.0015 -0.0038 -0.0029 -0.0043 -0.0048 -0.0051 -0.0007 -0.0021 0.0017 -0.0011 0.0023 0.0004 0.0018 0.8833 -0.8752 -0.8845 0.8872 -0.8865 0.8789 0.8876 -0.8871 -0.0044 -0.0043 -0.0017 -0.0063 -0.0056 -0.0024 -0.0063 -0.0017 -0.0023 0.0022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068321F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260829314958836442 10050765 1 18194402186627655462 10369192 42 18343017800560898140 10595046 47 18409727323213641363 106641 1 17822293517246259875 10669705 176 18343306946871262910 10835480 77 18336823083752894253 11315181 36 18333731321812062389 12107183 9 17543344957128469771 12643181 29 9151174247059257657 13073987 5 18262238807831082611 13248334 5 18121499047402093082 13631057 29 18342736369267634795 14251764 18 18113615703585184968 14251764 46 18114179760980928603 14849402 71 18336830891650458548 14933364 13 18413108355454030052 15183329 4 15554449591766431934 15347591 1 18265614269873714067 16989713 51 17488170690168007183 18006028 8 8214149547311100934 18608769 82 18411983607210788027 19611394 137 17896896545770467243 19841028 212 9799150534859758084 20281389 69 18334576806639209040 20554085 129 17917417741146097962 21130935 74 18187646847390502274 21150785 3 16988565723415055380 21315763 28 18410011009507587691 21585482 111 18262798450280690156 22224240 67 17894629270936692002 23035841 295 9655579612425818150 23559900 14 18412255156602226801 24771293 8 18334017176859382748 249057 3 15841548617951074688 335352 9 18411139182528290100 34797466 226 17847067678888773863 3545911 37 18412544284983636443 4073 2 18260271836725730787 4214541 1 18266459816021977061 4325135 7 18410855478004558375 5104073 3 18043536019333562803 5758199 1 18260548926862124050 5937810 71 17775294824008795336 59567204 34 18412263926456401353 636775 72 18410574015860677592 6691757 9 16008757921775103321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.09 26.61 3.01 0.61 38.8 1.91 0 14.57 0.03 -3.56 0 -0.09 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 984.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 179 85 144 75 79 96 163 42 139 21 170 165 84 109 169 124 31 58 89 152 20 159 177 108 56 38 94 95 112 65 115 92 137 7 118 140 173 145 148 41 26 136 64 46 90 27 125 110 162 135 59 3 175 36 116 100 22 138 45 99 171 74 67 102 71 98 106 34 154 63 15 130 25 174 47 43 91 156 88 134 178 30 150 142 70 81 23 155 132 143 147 107 180 160 157 12 66 153 55 76 164 146 49 9 103 73 2 151 53 141 93 82 127 123 40 61 32 8 113 158 80 28 33 120 166 10 172 37 5 128 149 122 57 129 60 69 114 50 131 167 72 51 78 87 111 117 19 29 54 11 4 68 176 119 17 35 97 62 121 44 13 161 168 52 101 14 18 105 77 104 39 133 83 6 16 48 24 126 86 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.11 10 0.57 11 0.12 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.01 19 -0.05 2 -0.11 20 0.54 21 -0.15 22 0.12 23 0.11 24 -0.15 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.6 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 12 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 11 13 14 15 16 17 rings 6 18 20 21 22 23 24 rings 24 0 0 0 1 0 1 0 1 6