6216247 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 17 17 16 8 8 8 8 8 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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 25 25 27 27 28 29 29 29 31 31 32 32 32 33 34 35 35 36 36 37 33 34 13 17 22 29 21 32 26 56 26 30 13 18 30 31 52 12 13 14 15 38 39 16 40 26 41 42 19 20 18 24 25 21 43 23 44 22 23 45 27 46 28 47 28 48 49 30 50 51 33 34 53 54 55 35 36 37 57 37 58 59 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 11 12 13 14 16 40 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 -6.0393 -7.64 5.8071 -2.6538 -1.0242 2.7729 1.5966 -5.0242 5.8282 -5.638 3.6128 2.8552 5.0454 2.9092 3.2373 1.4548 7.3346 7.1444 0.8932 0.6365 -0.4866 -1.305 -0.7434 8.6093 8.2717 2.4446 9.7079 9.5436 -3.4665 -4.7963 -6.9517 -1.4063 -7.2454 -7.9534 -8.5406 -9.2485 -9.5421 3.0326 1.7689 3.4245 3.0329 4.2982 1.525 1.061 -1.3398 8.7452 8.1547 10.7034 10.4098 -3.6418 -3.0193 -5.1572 -1.8176 -0.5372 -2.1759 2.2514 -8.7865 -10.0407 -10.5504 2.705 -2.265 1.2148 -1.7757 -1.671 4.0422 3.6881 -0.999 -1.0512 -0.2255 -0.0408 1.2747 -0.0873 -1.1959 2.0462 -1.3469 0.447 -0.7591 -1.4393 -1.3981 -1.5831 -1.6342 -1.5416 0.8805 -1.5576 3.3253 0.0716 -1.132 -1.192 -0.7972 0.2613 -0.4491 1.6005 -0.5982 2.0803 -0.1183 1.2209 1.8986 1.1328 -2.1505 1.4328 2.3146 -1.4001 -1.3334 -1.6056 1.8191 -2.4997 0.3887 -1.7481 -1.9237 -0.2753 0.202 -0.6846 0.2037 0.0618 4.8703 3.1211 -0.7746 1.5946 1.6114 0.0115 1.2121 -0.3651 -2.6134 -2.397 -0.4891 -1.1426 -0.0195 0.9921 0.2499 0.1013 0.406 0.2066 -1.1617 0.0537 0.9882 0.307 -1.2198 1.1821 -1.3649 -0.2365 1.037 1.3867 0.0156 -1.2948 1.0859 0.4094 0.6513 0.0464 0.794 -3.2421 1.0505 0.3423 0.8554 0.147 0.4034 0.9875 0.0991 0.305 -2.0469 -1.1581 -2.1047 2.1811 1.9423 1.9153 -0.5124 1.3854 0.184 1.4475 1.0572 1.7818 -4.2275 -3.3719 -2.6547 -2.4644 1.0505 -0.2045 0.2514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005EDA3700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.9685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18260544499199020488 11050421 43 17896313624362655325 11456790 92 18186525422807485145 12522641 33 12319740267203336548 12539747 363 17022623087332375244 13673619 4 16950557801144747756 13811026 1 17988927755778541073 15347591 1 18044664345153349675 15419008 145 18334574607980444137 15444296 7 18272369771592398525 15840311 113 18272932752470076472 15890870 6 17775564218075223851 19315958 150 17275106129094774190 20105231 36 15719389509014813154 21591340 7 18131627902670952559 21792961 116 17531792586330085298 22122407 14 18336841878656245961 23576562 1 16486112046441643065 3178227 256 17603303761120994938 335507 130 18201721799803223735 3552219 110 13767930104812323022 4366758 6 15410896266843400140 6057620 51 9511464437626014334 6201320 215 17774723056756144369 6691757 9 17240488022732593643 99344 41 18343584040533665995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 729.72 34.03 3.16 1.8 8.63 3.22 1.58 4.89 -15.75 1.06 1.26 -0.17 0.54 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1547.579 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 20 27 23 13 32 10 29 30 19 33 11 16 31 7 35 28 21 2 9 22 24 18 6 26 8 14 34 3 1 15 5 17 25 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 10 -0.55 11 -0.09 12 0.14 13 0.33 14 -0.18 15 0.06 16 0.03 17 0.04 18 0.23 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 0.34 3 -0.08 30 0.57 31 0.12 32 0.28 33 0.18 34 0.18 35 -0.15 36 -0.15 37 -0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.37 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.65 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 26 anion 5 3 9 13 17 18 rings 6 16 19 20 21 22 23 rings 6 17 18 24 25 27 28 rings 6 31 33 34 35 36 37 rings 37 0 0 0 1 1 0 0 1 2