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1.8239 -0.2939 0.5379 -0.7635 -0.4223 -1.1382 1.6034 -1.3953 -0.9996 -2.111 1.3674 0.0659 -2.2396 -1.7658 -1.8095 -0.0769 1.2541 0.3389 -2.2196 0.8543 -0.9012 -1.3462 -1.4493 -1.6104 -2.5779 1.0825 1.7119 -0.2628 0.5489 -1.2215 0.8281 2.4106 2.1201 -1.6253 0.2238 2.6233 -1.0817 -2.0137 -1.4956 2.1964 -2.7707 -0.1182 -2.9976 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F8ADE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.5655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17676491635510492246 10675989 125 18261396603546956570 10764073 3 18119501454112740016 10930396 42 18198036224358326538 11115154 58 17703239424656548161 11421498 54 14707198912387781540 11513181 2 18053383489620324958 11720765 8 18202004326598392376 12166972 35 17632858616353534337 12596602 18 13840268057451455637 12788726 201 18266189331745361632 13165053 182 17681025034202056564 13636023 51 14691699139820527723 13944108 23 18044370531152550013 14150022 121 10813055415430334422 14295345 954 17916294099378962244 14537116 161 18411700946495796621 14840074 17 17167868543412669807 14931854 50 18336270037524306092 15183329 4 17560522811477097791 15210252 30 18186810171229841756 15238133 3 18114733876592745906 15475509 8 18200887157953458461 15806764 133 18264787608237371754 16992727 255 18114192912809424444 17349148 13 12967130518798903878 17980427 23 17910075279076818160 18608769 82 18114473361267845539 19309040 13 17983587587117987973 19319366 153 17458339702560514986 20465049 17 18334021587700514011 21285901 2 17986963955651030190 21315764 119 17418094287323326711 21458453 9 17605575425759545499 21860390 5 18341606087955723172 221357 26 18342458110239935389 22224240 67 7853563583505007366 23559900 14 18131629006540480943 24893992 56 18259702294677290267 249057 3 18202565085859790031 340366 18 17988924491545776951 376196 1 17837474616336504168 4066623 53 18193555567607617294 4173938 77 18041289854443909445 4340502 62 11819279957687708564 4353968 344 18056506997478547332 437795 70 18200605691392765316 46194498 28 18052270767100939734 5081480 168 18055664873443226260 508180 173 18411985728249431985 513532 50 18201427074345554562 5252454 2 17604138302973007263 53794403 172 18116716403384985237 54076057 255 17968103009854519773 5776283 40 18115602568231291732 58260988 521 9511191720746535764 6086070 43 18408322202697626955 633830 44 18264197170709384207 7399639 24 17188981653330811074 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.3 15.05 3.94 1.9 19.66 3.4 -0.01 0.24 8.47 -2.08 -0.82 -1.76 -0.75 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1304.173 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.9 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 112 82 95 24 89 74 102 67 15 106 50 45 18 96 118 80 92 7 16 36 14 6 28 64 109 12 8 93 5 10 99 117 40 19 57 25 63 13 78 103 85 44 66 17 37 97 120 4 114 87 94 72 27 20 49 84 1 3 75 68 110 9 48 21 30 98 86 55 71 51 116 79 83 32 29 22 107 34 100 70 104 41 76 11 23 108 47 56 119 54 43 61 105 60 62 26 90 113 58 52 73 39 53 59 65 46 81 38 121 88 115 35 42 111 33 77 31 91 69 101 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.57 11 0.3 12 0.3 16 0.64 17 0.75 18 0.11 19 0.14 2 -0.68 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 4 0.83 5 -0.71 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 4 8 13 14 15 hydrophobe 5 4 5 6 18 19 rings 6 20 23 24 26 28 31 rings 6 21 22 25 27 29 30 rings 6 3 7 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 1