46843925 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 24 25 6 11 12 23 9 8 9 10 22 42 43 7 12 26 9 27 28 11 14 13 29 30 15 16 18 20 17 31 19 32 21 33 19 34 22 35 36 24 37 23 38 25 39 25 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 6 1 7 12 26 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 31 32 33 34 35 36 37 38 39 40 41 42 43 1.2456 3.2779 1.2073 -0.3938 -2.0567 2.5456 2.0167 -0.7358 0.9168 -1.4955 -0.0245 3.6382 -2.3618 -1.8451 -0.4091 4.9673 -2.2111 -1.8098 -1.4889 -3.7187 5.455 -2.6144 4.3891 -4.5232 -3.9711 3.0186 2.8366 1.6526 -2.0622 -1.1073 -2.4255 0.1179 5.5178 -3.0582 -0.7533 -1.7749 -4.1635 6.4578 4.2639 -5.5796 -4.6086 -1.0729 -2.6396 0.7093 -1.3594 -0.864 0.4742 -3.5002 0.9688 1.1087 1.5465 0.1324 -0.2561 1.7997 -0.0819 -0.9448 2.3596 2.8654 -0.0225 3.4208 -1.8971 3.6782 -0.6322 -1.3486 -2.5369 -2.1239 -1.2718 -2.2243 1.9261 0.9858 2.1301 0.4156 -1.0275 2.2256 3.0649 0.8643 4.0475 -2.1464 4.5 0.1058 -1.6959 -3.1786 -1.0285 -2.7158 -3.7264 -3.9634 -1.4464 -0.0096 2.2999 1.2704 -1.7835 -0.1864 1.2432 0.3785 1.6313 1.8969 -0.8135 -0.3014 0.8825 0.6797 -1.6447 -0.6507 -0.1498 0.0256 -1.3076 0.7962 -0.5685 -0.9173 -0.1746 -0.1468 -1.0034 -0.4434 1.964 1.4148 2.5507 2.5736 1.5876 -2.5757 -0.9302 0.1134 0.0942 -1.9572 1.4582 -0.7709 0.0222 -0.2138 -1.7339 -1.7227 -2.4678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.08.11 02CAC81500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.6266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18260823770314312657 10871710 139 18260836946999689579 11552529 35 18271811185789719696 11578080 2 18201990032762739192 12035759 4 17749664095605073385 12160290 23 18116412770587553057 12422481 6 17978825348933290073 12633257 1 17059515009268312771 12788726 201 18260259724827615928 13004483 165 18410851087909535511 13681431 1 17900537092767696597 13911987 19 16670254010292188988 14251751 93 18044096761256983928 14251757 17 15864341519073761174 14840074 17 18268169654454194990 14910302 57 18272922822009621170 14955137 171 18264222460019850139 15849732 13 18411149039261735969 17357779 13 17894916256324547876 1813 80 18263072374392533979 20602899 9 17985540057691068457 20626108 58 17914611906834259815 20775530 9 17984413302796181438 22620623 9 18337390435525385400 22907989 373 18191573177822327629 229495 10 17487879310611556880 23419403 2 17560218306658808528 23559900 14 17631728399613870690 25222932 49 15189081048891441055 26353 1 18116139155300403565 3027735 51 18200306607282581111 340366 18 18196085767365128311 376196 1 11626383445717788136 38695281 34 17471006982581892229 44062 13 18120379753080332094 46194498 28 17537141911640141551 463206 1 18265337389789693838 6913067 236 18267011946784462360 70251023 43 18336546105073711954 81228 2 18260264170224873185 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 8.54 4.04 1.75 8.66 1.85 0.37 -6.98 -1.76 -3.79 -2.26 -0.4 -0.07 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.603 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.9 Conformer RMSD 7 2010.08.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 66 40 30 16 56 22 52 32 17 58 69 62 50 68 57 51 34 70 31 67 47 59 12 21 48 41 7 49 60 19 63 4 18 54 43 64 20 5 46 29 2 53 15 61 14 55 23 1 28 6 35 38 13 42 44 65 45 9 26 24 37 39 25 27 11 36 10 33 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.33 10 0.44 11 0.1 12 -0.04 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.1 23 -0.01 24 -0.15 25 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.9 6 0.41 7 0.06 8 0.12 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 2 12 16 21 23 rings 6 13 18 20 22 24 25 rings 6 8 11 14 15 17 19 rings 7 1 4 6 7 8 9 11 rings 25 1 0 1 0 0 0 0 1 2