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2019.06.18 113.2978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17905605854208660327 11621639 254 17401486447976320444 12633046 712 17417253267854010538 12788726 201 18125430922093067520 13135754 10 17749112235964157499 14790565 3 18194114123440787817 14840074 17 17458618965981963325 17349148 13 14045460106605309513 17852330 162 18261973920645557606 18603816 31 16702306737026180030 19319366 153 17604698950639173642 20764821 26 18338496578567264482 21307412 95 18130233666308519214 21344244 181 18130503050588437543 22182313 1 18268134543528982792 22393880 68 18410009958047884266 23559900 14 18341038705543584144 23569943 247 17201924708728307598 244849 19 17344043402878465267 25269216 80 17604727676002901566 4058900 60 17754445765012661077 46194498 28 18120935272581594994 469060 322 14923937973039017515 5265222 85 18261402186397643782 563151 248 16844183250966382889 58260988 647 17203325572398435990 70251023 43 17977939417054652363 7237137 82 18114189639648425942 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 13.93 4.24 2.13 10.68 0.42 0.66 0.57 7.32 -3.22 0.16 -0.31 0.53 3.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1502.765 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 7 72 49 40 64 37 35 77 68 54 26 53 52 14 50 5 10 19 60 70 11 55 18 36 65 16 48 33 43 44 27 24 51 30 66 71 61 21 69 38 32 41 73 62 56 12 47 59 42 15 34 78 9 67 23 76 57 58 45 13 17 63 20 74 6 28 75 1 25 29 22 2 31 3 4 46 39 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 -0.14 21 0.01 22 -0.15 23 0.3 24 0.3 25 0.27 26 0.27 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 -0.15 34 -0.29 35 0.28 36 0.14 4 -0.36 47 0.15 48 0.15 5 -0.81 53 0.4 58 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.66 8 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 cation 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 20 27 28 30 31 33 rings 6 6 14 18 19 21 22 rings 6 7 8 23 24 25 26 rings 36 4 4 0 1 1 0 0 1 1