68093 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 8 8 9 10 10 11 11 12 14 15 16 16 16 17 17 17 7 14 9 15 13 27 13 14 15 8 9 10 13 11 12 18 12 19 20 16 17 21 22 23 24 25 26 1 1 1 1 1 1 2 2 2 2 1 1 1 2 2 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 0.1019 -2.1208 3.7305 2.5786 0.7036 -2.6861 0.1878 1.3936 -0.9369 1.4748 -0.8557 0.3502 2.5801 0.395 -2.9485 0.2732 -4.2212 2.396 -1.7276 0.4121 0.9814 0.5076 -0.7504 -4.7526 -4.8596 -3.995 4.5241 -1.2319 0.0647 0.6217 -0.8089 -1.846 0.7408 0.0775 0.7675 0.7261 2.106 2.0647 2.7545 0.1102 -2.139 0.1469 -3.5452 -0.6096 2.6744 2.5766 3.7975 -3.7049 -4.2443 -3.7285 -0.1771 -0.5359 -1.6632 0.1732 0.4096 -0.6017 0.1782 1.5173 -1.7676 1.567 0.0369 0.1627 -0.4731 -0.2213 -0.8573 -0.7314 0.6939 -0.6201 0.5296 -0.1125 0.2897 -0.1235 -1.2555 -1.0279 0.7043 -0.9202 0.2231 -0.5615 1.1747 0.1083 0.5408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000109FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408604772843063497 10764073 3 15106813291067232967 13140716 1 17974840985066962144 13172582 1 18411132584377036532 14178342 30 18341905056534469643 14993402 34 18337673121666945412 15309172 13 18412257346217681696 15490181 8 18126865990825212983 161256 15 18052831251320535959 16945 1 18187354467628515280 20028762 73 18056480784212977535 20511035 2 17753625825126210833 20645477 70 18261672675364631223 20871998 184 18265034865431141884 20871998 22 18264497187196788661 23184049 59 18338232764363777456 23558518 356 16894562151590385901 23559900 14 16106407375042628554 2748010 2 17978782420286870540 3060560 45 18412269462378446319 3250762 1 17761489192853662772 465052 167 18187087299351372315 53812653 11 18339082691321043580 576247 118 17612635191440421115 81228 2 17838022125977376194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.64 4.68 3.17 1.16 2.78 1.68 0.03 -0.29 1.88 -0.83 -1.07 -0.03 0.19 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 661.474 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 44 61 87 93 90 37 91 69 71 92 6 48 19 62 49 84 78 82 5 94 60 73 74 47 43 45 52 66 86 56 33 85 20 77 30 76 65 42 14 23 64 8 31 18 32 88 24 53 51 81 36 27 28 89 13 70 79 83 50 68 10 80 41 46 26 34 72 63 9 67 58 3 40 15 12 11 55 35 16 57 25 75 4 59 39 17 7 2 54 38 22 21 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 0.63 14 0.66 15 0.66 16 0.06 17 0.06 18 0.15 19 0.15 2 -0.23 20 0.15 27 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.57 7 0.08 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 13 anion 6 7 8 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 1