61016 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 8 3 4 11 12 5 8 13 6 14 15 16 17 18 7 19 9 10 20 21 22 23 24 25 26 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 5 8 13 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 2.771 0.7675 2.091 -0.2331 3.0241 -1.5419 -2.7431 2.8312 -3.9531 -3.0136 0.9569 0.3229 1.881 0.1589 -0.3479 3.9666 3.2696 2.5644 -1.4767 3.5084 -4.7198 -4.3751 -3.7194 -3.7237 -2.1276 -3.455 1.6373 -0.4296 -0.6861 0.3561 -1.5455 0.5305 0.0345 0.5936 0.2798 -0.7706 0.1157 -1.3935 -1.2037 1.3571 -0.136 -1.7352 -1.0508 -2.5127 1.1141 0.5151 0.8174 -0.6716 0.8755 -0.2395 -0.9841 -1.7356 0.0553 0.4987 -0.2367 -0.3566 0.6131 0.3616 0.0095 -0.5858 0.8708 -1.2299 1.4329 0.7797 -1.1805 -0.5715 -1.325 0.0876 1.5595 0.8413 1.2791 -1.4546 0.3031 1.2108 1.7595 -1.8726 -1.8291 -0.958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EE5800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.3978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 16200144409137399183 12932764 1 18411982451088748517 13296908 3 17240482490059763031 14325111 11 18408605863827871755 18186145 218 17095521756046147033 190213 19 17346600763818971997 19422 9 18201999936793415983 20279233 1 17095237034126986075 20645477 70 18261103037599030183 20871998 22 18123751942389526174 22169311 21 17458340853505838899 22485316 2 18187086174370510443 3248919 1 17489584541539637485 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.93 7.01 1.26 0.97 2.44 0.04 0.11 -0.34 -0.44 -1.26 -0.04 0.56 -0.15 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 366.999 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 38 47 26 46 30 9 50 23 51 4 43 44 49 7 29 6 45 24 3 11 13 16 48 32 37 39 14 17 41 25 12 42 33 40 35 22 52 20 36 5 19 10 34 27 8 18 21 15 31 28 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 10 0.14 19 0.15 20 0.06 3 0.06 4 0.14 6 -0.29 7 -0.28 8 0.45 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 5 hydrophobe 3 7 9 10 hydrophobe 4 2 3 4 6 hydrophobe 10 1 0 1 0 0 0 0 1 2