60193957 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 61 62 63 64 65 66 67 68 69 70 71 72 73 8 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 19 19 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 29 29 30 30 32 32 32 33 33 33 34 34 34 35 35 35 20 22 62 28 31 35 10 14 20 16 17 28 15 21 48 28 32 63 10 11 12 13 36 37 15 18 17 40 41 16 38 39 15 22 42 43 44 45 46 21 27 20 23 24 47 29 49 50 25 51 52 26 53 54 26 57 58 55 56 30 59 31 60 31 61 33 34 64 68 69 70 65 66 67 71 72 73 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 5 15 22 42 1 1 2 5 10 1 2 3 4 5 6 7 8 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-0.416 0.0815 1.1433 0.2265 -0.3518 1.5959 2.485 3.0885 2.5478 1.2476 -2.9773 0.4807 -0.6784 3.0086 3.9849 1.7413 0.6546 2.3046 2.9248 4.4643 4.5823 -1.9843 -5.2026 -4.3416 -1.5767 1.6093 2.9184 2.7618 3.5786 1.9002 0.9386 0.5279 0.0396 -8.1232 -6.8571 -7.2196 0.2153 2.2857 -1.681 -0.9929 0.7922 0.0611 0.3934 0.3506 0.5844 1.313 0.428 -0.8211 1.4573 0.9321 0.6045 1.4443 -0.7725 0.0246 -0.2551 0.2723 0.0334 2.3366 -0.1354 -1.7486 -1.5249 -2.4402 -0.3668 -0.5026 -0.2973 -0.7015 -0.6621 -0.0868 -0.6699 1.0628 -0.9328 2.3798 1.2699 1.0972 2.4911 -1.398 -1.3883 0.1881 2.0696 1.8874 -0.3538 -1.7912 0.3221 0.461 2.6842 3.0658 0.1023 0.6375 -2.1471 -1.94 -2.5062 -3.454 -1.6723 -1.6987 -0.424 -0.2603 -0.998 3.185 1.2623 -0.8751 0.7309 1.4638 1.8855 -1.0218 -1.5186 0.0752 -1.2197 -1.6554 0.0861 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.7795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17969238857401304371 10290309 65 18340499919434787946 105312 117 18335135410186298196 10675989 125 18123753054532893856 10940486 97 18118408577972131084 11763715 3 17252039723130755484 12788726 201 17900806447193503171 12988421 55 18271261485441142161 13149001 5 17828217489151069859 13540713 4 18116167567152437049 14866123 147 17840039763995313954 15230672 131 18410298004809744022 15297060 5 18413107247226790041 15324884 4 17462309958050618433 15439362 3 18121495752776691477 15775530 1 18189346688810087187 16988056 13 17614551549871702541 20771845 165 18115588115112511260 21033648 144 18041555841420208629 21033648 29 18271236222686866856 22182313 1 18116452379081495929 23559900 14 18048879589746189307 23569943 247 14187643325068963300 24771750 20 18264501606291083319 255183 313 17982757434237294379 3103668 31 18049992591903750175 4015057 19 17615984209612556467 4017518 198 18410856530545748974 4409770 3 18265608973714528617 44802255 64 18336552711229662060 4516262 110 18267016164395829189 46194498 28 17901650585089171037 5080951 261 17702096074550308436 5085150 59 18338786888581275360 5171179 24 17544188286114434508 5223283 242 17115492499401897447 6669772 16 18340770342874804797 6691757 9 18272086145738918848 6898599 12 18264488563267130940 70251023 43 16465304059074218506 9961470 85 18342733006540285666 9981440 41 18408886235177849041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.88 11.92 8.65 1.72 12.65 19.42 -0.18 -21.37 2.35 1.91 4.14 -1.85 -0.58 3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 23 26 9 14 7 31 15 38 37 35 21 40 28 16 3 39 19 4 25 34 32 5 36 30 22 10 13 33 6 27 20 2 12 24 8 18 11 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.06 2 -0.68 20 0.57 21 -0.15 22 0.28 27 -0.15 28 0.69 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.4 63 0.37 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 32 33 34 hydrophobe 5 19 23 24 25 26 rings 5 7 11 15 18 21 rings 6 18 21 27 29 30 31 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 35 1 1 0 0 0 0 0 1 2