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ncbi.nlm.nih.gov 2012.11.26 10290309 65 18340498767966392546 10319688 45 18123190366176559251 10411042 1 17619630619435376142 10675989 125 17907580229221419744 11297750 10 17841984786941707265 11763715 3 17685791507043373092 12107183 9 18118110387271919304 12202916 173 18114477746888365523 12422481 6 17677337087280640716 12440610 7 18342182163666474092 12788726 201 18189607414130118210 12988421 55 18271538498178947297 13540713 4 17755885034512908177 14068700 675 17624137500243596614 14394314 77 17906175405654318762 14415360 78 18273496771507157313 14844126 61 18264491869832611234 15131766 46 14853887095174955646 15230672 131 18338519635112278182 15400415 2 18339362959697150708 15439362 3 17832701271472886533 15513586 35 17697598054518952992 16087824 20 18338797940329427279 16114785 44 18341040882849091997 16988056 13 16822199396136974196 16992779 147 17550690819388035601 19304144 158 17824253805684694221 19319366 153 18054778494977473053 20511986 3 17823120350750145624 20554085 129 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95 39 35 61 9 21 99 73 28 83 23 113 105 115 79 38 24 51 62 101 82 107 15 104 88 49 69 108 11 44 20 43 86 58 3 110 106 85 72 55 65 45 89 33 100 67 42 46 34 30 111 112 71 7 81 77 87 32 27 40 114 117 57 53 80 64 8 31 6 78 63 84 56 4 59 54 94 37 50 13 97 92 26 90 29 96 103 91 41 52 98 47 16 12 70 10 109 14 66 17 74 19 93 25 2 36 118 102 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 11 0.3 12 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.41 21 0.57 22 -0.15 23 -0.15 24 0.33 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.27 31 0.27 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.66 47 0.27 5 -0.81 52 0.15 53 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 0.03 66 0.15 67 0.15 68 0.15 7 -0.81 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 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 5 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 14 17 18 rings 6 17 18 22 23 26 27 rings 6 25 28 29 32 33 34 rings 6 4 8 11 12 13 14 rings 6 5 8 9 10 15 16 rings 35 1 1 0 0 0 0 0 1 1