57127872 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 14 14 7 26 8 27 13 30 13 6 9 15 16 11 17 18 8 10 19 12 20 10 21 22 13 23 24 14 25 28 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 7 1 8 10 19 3 1 8 2 7 12 20 3 1 9 5 21 10 7 22 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 27 28 29 30 2.5776 2.5544 -5.8383 -4.0519 -1.3469 -2.1912 2.3381 3.0939 0.1373 0.8521 -3.693 4.5793 -4.506 5.4945 -1.4972 -1.7418 -1.8327 -2.0374 2.7341 2.8928 0.6654 0.3473 -3.8682 -4.0603 4.9233 2.2088 2.7859 6.5523 5.2093 -6.3725 -0.4095 1.7529 0.4062 1.7086 -1.6523 -0.4092 -0.596 0.4615 -1.5962 -0.5503 -0.5868 0.4971 0.639 0.3348 -1.9103 -2.4945 0.4374 -0.1297 -1.5874 0.2804 -2.5228 0.383 -0.8146 -1.4221 0.6817 0.4514 1.9797 0.3791 0.156 1.1938 -1.8628 0.0681 0.1498 -0.3662 0.4472 0.1261 -0.4678 0.3605 0.2001 -0.2421 0.3702 0.1195 0.0154 1.0818 1.5031 -0.1352 0.7262 -0.9244 -0.2168 1.4237 0.4188 -0.4754 1.4274 -0.2367 -0.8951 -2.1237 -0.8486 0.8465 2.1126 -0.0885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0367B3C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.2713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18408326600611657976 11128504 68 13254793568646916658 114248 4 16702301265263516307 12596602 18 15864078701635736009 12714333 28 16702300156819082331 13081056 2 18410860932533694967 14123255 352 18410854386492047304 14123255 52 18410573977047280959 14251718 22 12463568491128425498 14251764 18 17967808388631353042 14251764 30 13623799498087990056 14455015 7 12251897084081028994 14576447 43 11527952257512582242 15501527 16 18411138064718292257 15501527 24 13542462090030199338 15531645 54 18411419497473498938 15880784 105 13623827050219011441 17834072 33 11239995676667297330 17834072 8 18202008720465578086 18186145 218 18129961012904568027 20281475 54 10159434101483396919 20645477 56 18341617040106581243 20645477 70 17131564842390189702 20871999 31 17060044991733252047 212847 35 18186805794267516868 23016692 55 9223231875224542867 23402539 116 18272643580226084470 23402655 69 17561367270523965495 23557571 272 18059015111063943535 23590187 156 18341889723406530339 2871803 45 10375878471727889988 2916195 48 18343577464785190249 351380 180 18412260648905113993 351380 3 9223230741416622857 4072396 5 17917703592388254842 42 15 17385438834754056802 5207 217 11095875008893556322 548570 60 18413108364070416473 603831 33 14261361223326555735 6430166 295 18407758148942319594 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 264.64 12.48 1.51 0.94 4.62 0.06 0.28 5.36 -2.18 0.69 -0.05 -0.94 -0.1 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 499.462 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.8 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 51 6 30 19 23 56 61 44 7 34 29 46 12 16 65 50 31 26 40 48 24 22 5 41 15 47 49 43 54 14 36 9 63 55 28 59 17 60 39 38 27 21 18 13 62 45 37 66 3 32 10 33 8 58 52 2 35 11 57 42 4 53 64 25 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 10 -0.29 11 0.06 12 -0.29 13 0.66 14 -0.3 2 -0.68 21 0.15 22 0.15 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 5 0.14 7 0.42 8 0.42 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 13 anion 4 5 6 9 11 hydrophobe 14 2 0 2 1 0 1 0 1 1