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-0.1379 -1.6339 -0.4715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AEBD3000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 116.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18195545718366746246 11513181 2 18199751345209505676 12788726 201 17254262939947648048 13583140 156 17531796957926161779 14114211 80 18339377317372063517 14713325 29 18124884718259415326 14790565 3 18339935809592484960 15439362 3 18341337704297676300 15664445 248 17836942104615790534 17138139 8 17626914785537761247 19311894 1 18267307710774384196 21033648 144 18113334181231933133 21307412 95 17985297178049713414 22393880 68 17703783730362918561 22907989 373 17761210316348153341 23558518 356 17974845387392109424 23559900 14 17978231556999291035 238 59 18335685148967769493 283562 15 17687458379492978586 38695281 34 18411709772400206180 474 4 18340202999428250217 508706 21 18198920286544451574 6287921 2 18198618844059208909 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 613.13 10.66 6.1 1.74 0.51 10.11 0.3 -11.42 3.79 0 0.39 -1.21 -0.05 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1251.395 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 350.1 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 1 61 72 71 28 69 59 75 31 53 49 17 44 60 51 70 13 46 57 78 73 54 38 29 76 14 9 68 62 8 37 47 30 18 65 48 58 42 64 63 56 16 43 3 36 77 10 27 55 74 19 20 34 67 52 45 23 24 22 12 35 39 33 50 40 4 5 15 32 66 25 21 11 41 26 6 2 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings 33 11 10 1 0 0 0 0 1 1