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0.1265 -2.7648 -1.6677 -2.1925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036C174E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.961 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821730550266021521 10006869 2 18343298150952372200 10280341 67 18270667779733673496 10411042 1 17763186839646953246 10533779 1 18339912788103807960 10554248 39 17845932906059994263 10835480 77 18409729560738485465 10930396 42 16805318912808121445 11297750 10 17680422252853449430 11421887 103 18267291200921345600 11476731 118 18190458265107330685 1200032 147 18408606980899567250 12013929 29 17983864385212962025 12124843 1 17632020874698619284 12522641 68 18272932764612070351 13008946 170 17774427288460938930 13248334 5 18267868285965351526 13668630 136 10592044648276671293 13878862 14 18268133293456083511 13944108 23 18412829093008384780 14359421 15 12319464268426727045 14394314 77 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17701846327573563918 23576562 1 16557890377490866393 24771293 8 18260265291184288293 25025965 108 11170191025543438601 25269216 80 16343697769180027325 2748736 6 18339636858641058456 3411729 13 18334574651336162786 3504750 166 11458420246369441931 3534868 343 17344354341215502146 3862424 121 13038328376717704565 3918712 181 18201152261106421784 406291 66 8430320129768743449 4073 2 18334299794619472179 4169191 19 18412547600693471641 4330586 98 13470125272069287412 4366758 26 17697328313730999721 5080951 261 16588584340266581371 54583773 228 18271802454991502455 5470011 282 12535624998761362512 6712543 237 15719392832875817025 6898599 12 18131064978825368055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.04 28.23 4.21 1.3 15.95 1.5 0.05 -35.78 0.2 -5.21 -0.87 1.56 -0.77 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.499 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 19 38 35 36 47 42 51 15 11 49 45 41 31 3 14 21 32 26 48 29 22 9 17 27 25 12 18 30 52 10 6 13 40 46 23 50 4 44 28 39 24 2 16 37 34 33 43 7 8 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.87 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 -0.15 24 0.47 25 -0.15 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.14 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 6 0.51 7 -0.14 8 0.41 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 4 acceptor 3 1 2 8 cation 3 2 3 24 cation 6 17 22 23 27 28 30 rings 6 2 3 5 8 9 24 rings 6 4 20 21 25 26 29 rings 6 5 9 10 12 13 16 rings 6 7 11 14 15 18 19 rings 31 0 0 0 0 0 0 0 1 3