657298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 9 9 9 10 11 6 10 16 10 11 21 6 7 12 13 8 9 14 15 11 17 18 19 20 2 2 1 1 1 1 1 1 1 1 1 1 2 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 2.2642 2.1387 0.1238 2.1293 -2.013 -0.5508 -2.8517 0.086 -4.3366 1.4707 1.5394 -2.3214 -2.2143 -2.5725 -2.6636 -0.4003 -0.4237 -4.5683 -4.6591 -4.9219 3.1238 -2.6325 2.3532 -1.091 0.0398 0.0059 0.1021 -0.0498 1.2725 -0.1216 -1.1692 1.2907 0.8736 -0.872 -0.9254 0.836 -1.9532 2.2249 -1.015 0.7576 -0.1629 0.0082 0.1699 0.2103 -0.2512 0.1792 -0.6781 -0.3741 0.5953 -0.2263 0.2748 0.0264 0.0738 -1.2765 -1.3054 1.1939 1.2141 -0.3691 -0.3174 -0.314 -0.2922 1.1987 0.3841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A079200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338232786139060548 10980938 120 18412262869667001985 12346645 6 18413107281543323197 12932764 1 18411422812976936853 15501101 241 18261115157943504869 15775835 57 18058734744331109617 161256 15 18335138661375911676 16945 1 18411125944484028732 170605 34 18059302087898840301 17841504 4 18337392626037619899 20339313 130 18200036122963409694 20645477 70 18408877422295243639 20708731 107 18261121763518849094 20871998 184 17552906339802160366 20871998 22 18054511309541559198 21040471 1 17977941620631142900 2748010 2 17979898442111719702 3071541 250 18267875982202782982 528862 383 18410569604311273979 54173680 148 17545882629247834450 581208 293 18337386145100677711 7364860 26 18413671309681319702 81228 2 17331389875342348808 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.39 5.29 2.28 0.72 6.28 0.06 0.02 -1.72 -0.89 -2.94 -0.18 0.2 -0.04 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 419.47 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 9 5 8 4 3 7 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.38 10 0.5 11 0.62 16 0.37 17 0.15 2 -0.57 21 0.37 3 -0.54 4 -0.49 5 0.14 6 -0.03 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 9 hydrophobe 6 3 4 6 8 10 11 rings 11 0 0 0 0 0 0 0 1 6