5487273 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 21 21 21 23 23 24 24 25 25 26 26 17 20 22 27 57 11 18 43 16 17 46 12 50 51 20 22 52 10 13 14 28 11 29 30 31 32 15 17 33 34 35 36 37 38 39 19 40 41 20 21 42 22 44 45 23 24 47 48 49 25 53 26 54 27 55 27 56 2 2 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 12 7 15 17 33 1 1 16 6 20 21 42 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -2.497 0.2683 3.0642 -6.1387 5.345 -1.7476 -3.4702 1.7177 9.0442 7.7853 6.4882 -3.6741 10.3237 9.1546 -5.0698 -0.6664 -2.5882 4.0982 -5.3551 0.4634 -1.1255 2.9364 -5.031 -5.9427 -5.2945 -6.2062 -5.8822 8.9514 7.7395 7.8761 6.5006 6.3979 -3.5816 10.4847 10.2678 11.1981 10.1069 8.3659 9.1053 -5.8389 -5.1919 -0.3145 5.4397 3.9653 4.0747 -1.9111 -1.9196 -0.2969 -1.5171 -4.1882 -2.5793 1.7492 -4.5818 -6.1974 -5.0408 -6.6635 -6.5453 -1.9802 0.2613 0.4431 3.6006 0.326 -0.8159 -3.7231 0.0249 0.4309 0.4911 0.2477 -2.2745 0.736 -0.9499 -1.9556 -0.1351 -1.6981 0.1191 -0.4731 0.0578 1.2 0.2188 0.2604 0.1625 1.6292 1.5314 2.2648 1.181 1.4785 -0.2439 -0.7425 0.998 -1.8807 0.0038 1.7291 0.7196 -1.0488 -1.1143 -1.751 -2.4443 -2.374 -0.769 -0.3791 0.8857 -0.8713 -0.6151 1.0615 1.7278 1.8513 -4.1558 -3.932 -0.1423 -0.2205 -0.3979 2.1949 2.0148 3.8727 1.5877 -1.8106 -1.8577 0.2398 -0.4112 -0.2731 -0.5429 -0.0002 0.6014 -0.2845 0.4888 -0.5096 -0.1792 1.2533 0.0459 0.3899 0.3939 0.3106 0.0981 -0.6143 0.9547 -0.6571 1.2396 -0.9957 1.2872 -0.9481 0.1933 1.397 -0.7628 -1.0956 0.9554 1.2833 -1.5283 -0.9776 -0.6371 0.4798 1.7867 1.9932 0.508 -0.5678 1.0547 1.2126 -1.142 1.0828 0.7799 -1.2555 1.6956 1.4384 0.1648 -1.1227 -0.9925 1.0026 2.1039 -1.8912 2.1796 -1.8072 -0.6009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053BAA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.8651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18412262831012731641 10299344 5 18186800301637412986 11135926 11 16443057310139867954 11315181 36 18341896319927385234 12104220 1 18410288086839338053 13885169 127 18411981364899644978 13914758 101 18408324385073171696 14251764 18 18260267443785926696 15021287 119 17167866382796147997 15183329 4 16588296228979250674 15301273 46 18060143133559765436 15461852 350 17346593105739452404 15510794 2 18131636669817256670 17093844 174 18412826906183956315 18335252 98 8502376650423498008 18608769 82 11025801998240584288 195137 175 18113905983292728420 21150785 3 10592044661710231788 22899556 56 17677637319118168337 23522609 53 17605298296551740740 23559900 14 18202282528160709563 437795 83 15554174674936134696 444769 64 17167861971627227738 445580 167 12103558698040048210 5283173 99 18343021108065828945 58260988 114 16226906587268241059 7226269 152 18341334418574030553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.25 29.2 2.56 1.26 80.56 0.64 0.08 -8.86 -3.68 -7.76 -0.15 -0.25 -0.05 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 31 26 30 4 43 28 7 59 19 53 15 5 57 21 10 56 47 48 51 24 37 41 11 16 50 25 14 35 6 40 32 46 27 3 23 12 52 45 18 54 39 29 34 9 42 33 22 17 20 38 49 44 36 13 55 2 58 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 11 0.27 12 0.33 15 0.14 16 0.36 17 0.57 18 0.33 19 -0.14 2 -0.57 20 0.57 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.57 4 -0.53 43 0.36 46 0.37 5 -0.9 50 0.36 51 0.36 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 6 -0.73 7 -0.99 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 9 13 14 hydrophobe 6 19 23 24 25 26 27 rings 27 2 2 0 0 0 0 0 1 12