20894979 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 58 59 60 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 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 13 14 14 15 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 28 29 30 31 32 32 32 33 33 33 34 34 34 11 16 31 8 9 11 10 12 16 21 42 15 31 44 12 14 16 35 36 11 13 17 15 18 19 37 22 20 38 24 39 20 40 41 26 27 25 43 28 29 30 25 45 46 29 47 30 48 33 49 50 51 52 32 34 53 54 55 56 57 58 59 60 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 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 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 58 59 60 -0.64 1.7784 -5.1432 -0.0773 -2.7252 3.4995 -3.7353 -0.5036 1.2924 -2.356 -0.9378 -1.8172 -3.3609 0.3456 -4.0106 2.1955 -2.263 -3.653 -0.1092 -1.4135 4.6305 -4.9527 6.8602 -4.595 -5.2447 5.8725 4.5033 8.0519 6.9873 5.6182 -4.2958 -3.714 8.2334 -4.3206 1.3025 1.6725 1.379 -3.2834 -3.1607 0.559 -1.7695 3.6784 -5.5007 -3.0405 -4.8236 -5.9782 5.9852 3.5766 7.9656 8.9562 7.949 5.507 -3.8872 -2.6314 8.3678 9.116 7.3641 -4.1463 -3.8775 -5.4024 -0.309 0.0866 -3.0212 1.565 1.4478 0.7761 -1.3019 2.4821 1.6237 0.6165 0.5816 2.3854 -0.3305 3.4646 -1.2466 0.7313 3.2645 -0.2925 4.3349 4.2345 0.0873 -2.1245 -1.2707 -1.1707 -2.0866 0.2493 -0.7539 -1.9971 -0.4297 -1.4329 -2.1546 -1.8818 -3.3645 -2.7623 1.2254 2.6457 3.5771 3.1968 0.4201 5.087 4.9094 1.368 -2.8627 -0.6406 -1.1401 -2.7694 0.9012 -0.9307 -2.1223 -1.3959 -0.2965 -2.0873 -0.8282 -2.0466 -3.2708 -3.8654 -4.0068 -3.822 -2.5327 -2.6078 -2.1576 0.4019 1.5935 -0.8892 0.0808 -1.0407 0.82 0.11 -1.3863 -0.8404 -1.3706 0.582 -1.3766 0.645 -0.5494 -0.5546 1.5795 -2.7401 1.6373 2.1061 -0.5416 -1.0857 0.4416 -3.2762 -2.4492 -1.1556 0.5639 0.9663 -0.664 1.0555 1.7822 3.1613 0.3122 4.239 -2.4095 -1.4557 0.3351 1.9501 -3.397 2.0469 2.8785 -1.8492 -0.5188 1.1581 -4.3375 -2.8682 -2.0181 1.0913 2.053 0.8092 -1.1523 1.9163 3.4089 3.1183 -0.7707 0.7227 0.4895 4.0253 5.2129 4.3101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013ED50300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.1587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 11674879961703941208 11062273 29 11460630195272800664 11387372 6 18047770195103655706 12342043 65 17606971860981944291 12422481 6 17202787945667559289 12988421 55 15625935401203438078 13257819 101 11455628560096368305 13383661 66 17460336544398760754 14068700 675 18272357694186469181 14844126 61 18201997686367748241 14932702 115 17314208099140324241 15950262 2 12390416801944353739 16114785 44 16629131936469665673 17686467 74 18411410719156698424 19246450 95 18129964303746219075 21033648 29 12318917871545418573 21796203 349 18054253147488581962 22393880 68 16588576612575059303 23522609 53 18193864565442123132 23559900 14 17605262072976608741 25025965 108 18196909138171292782 3504750 166 17979626837581739502 42767 28 17022894653845861850 44426699 300 16734983217391107459 44880168 125 17170966031452456763 469060 322 17918281956135003218 484985 159 18114474404886506211 58260988 114 18041576753441178840 5951187 136 11666779778359912811 6201320 77 18114764697088678043 70634741 139 17386577980587914494 9896288 288 18057051202802497536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 18.37 4.78 3.26 42.98 4.66 1.83 -23.74 1.35 -3.1 4.02 -7.63 -2.56 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1434.901 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 28 24 10 31 7 13 16 44 27 18 3 43 37 35 5 48 30 19 40 47 12 4 32 17 38 51 29 45 6 33 14 25 53 21 42 46 26 8 39 23 15 2 11 52 22 34 36 20 49 9 41 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.36 11 0.63 12 0.18 13 0.09 14 -0.15 15 0.12 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 0.06 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.37 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 51 0.15 52 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 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 33 hydrophobe 1 34 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 13 15 18 22 24 25 rings 6 21 23 26 27 29 30 rings 6 4 5 8 10 11 12 rings 6 8 12 14 17 19 20 rings 34 0 0 0 0 0 0 0 1 8