69677610 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 7 7 7 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 2 2 3 4 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 15 15 15 16 16 17 14 16 18 14 17 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 40 41 17 42 43 1 1 1 2 1 3 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 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 -4.6003 -3.7885 -5.1755 1.5722 2.9045 0.4035 4.1238 -0.8996 5.4354 -2.1032 6.615 -3.4153 7.9501 -3.9254 9.1287 -4.9137 -4.4024 -4.9093 1.3462 1.6825 2.7991 3.1032 0.288 0.6199 3.9515 4.2135 -1.1056 -0.7699 5.6124 5.3571 -1.8611 -2.2494 6.4212 6.6928 -4.1811 -3.2661 7.8837 8.1436 9.2493 10.0542 8.9876 -5.4529 -4.445 0.1962 1.7421 -2.0539 -0.0447 -0.6855 -1.0324 0.2422 -0.333 -0.4669 -1.2805 0.5083 -0.643 -0.1429 0.4518 0.8162 1.4001 2.3389 -1.013 0.7693 0.4122 -1.1186 -1.5251 -1.4954 -1.8371 1.0603 0.6996 0.4667 0.1474 -1.2839 -0.9146 -2.1018 -1.7367 1.3379 0.9444 -1.4206 -0.2218 -0.5621 -0.9815 1.2253 0.2989 1.6503 1.4887 3.414 -0.5817 0.7904 -1.5305 0.5163 0.1153 0.5443 0.1234 0.9382 -0.2238 1.0078 -0.1883 1.4825 -0.5554 0.5795 -0.497 -1.1471 -0.2822 -1.0916 -0.1835 1.5075 -0.8875 0.7938 -0.4429 1.2569 -0.5868 1.1165 0.2167 1.916 0.4857 -1.2216 1.6943 0.021 -0.8796 0.8154 1.5905 2.4846 -1.5664 0.1241 0.5111 -0.7683 -1.1915 -2.0808 -0.3775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427322A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 1.2858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.414 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 18333448759860453280 11315181 36 17675927620552601491 12091667 2 18408609171047849842 125118 31 17895201043676391484 13288520 33 12391509776478521371 14729087 3 18113900464433644040 15183329 4 18343299241510256986 15461852 350 18272654584523069430 15716309 27 11527947859503111426 17093844 174 12396297079854306087 1754908 1 9439122002231852428 17780758 139 8574714607125775767 18643901 69 17560795581203907551 18927931 339 14189577433891175507 19489759 90 18410573989615334139 195137 175 17313395543695605772 20281389 69 17240484693541555208 21054139 6 14261349137953112860 21150785 3 18273214222882768214 21307412 95 17415534736630409751 21315763 191 10087637130434903594 22288116 15 18271525394165311102 23081809 10 18260260824909170442 23198884 109 18334855017498868559 270888 7 17606111785270483669 2838139 119 18186523211247552052 328310 630 17168156671377864516 531348 171 18199186196354368247 6328613 192 17677060130989509292 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 355.49 23.44 1.72 1.22 54.36 0.59 -0.17 6.59 -7.82 -3.38 -0.19 -2.06 -0.35 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 686.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 74 6 46 47 23 22 44 56 86 13 100 7 103 18 77 40 5 65 9 69 61 3 105 16 10 89 66 30 41 64 96 35 48 4 12 19 84 15 42 97 67 104 78 20 26 38 108 94 52 75 80 57 32 87 17 91 25 11 2 55 72 31 14 21 8 88 90 70 28 51 49 73 54 24 29 45 60 71 36 101 43 59 83 76 93 109 37 33 79 62 95 106 81 98 53 107 63 27 68 85 39 34 102 92 50 82 99 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 0.4 12 0.18 14 0.01 16 -0.3 17 0.08 18 0.46 2 -0.57 3 -0.56 42 0.15 43 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 15 hydrophobe 1 3 acceptor 3 1 2 14 cation 3 1 3 18 cation 5 1 2 14 16 17 rings 18 0 0 0 0 0 0 0 1 2