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-2.0578 -0.5089 -0.1867 0.0521 1.5866 0.3919 1.4895 0.5474 -0.9339 3.3552 0.6125 1.0054 0.463 0.1996 1.5427 1.2703 0.738 -0.6707 -1.4347 -0.7392 -1.9773 -2.668 -2.3116 0.8314 -0.5217 0.5772 0.069 -1.5769 -2.6168 -2.9748 1.1878 -0.2978 3.4956 3.3027 2.6684 1.4769 -2.8666 -2.5165 -1.6371 -1.1766 0.6966 1.9634 -0.8588 0.1822 1.3553 1.8005 3.8624 3.3176 3.9422 0.9838 -0.4131 -0.8189 0.8728 0.2174 -1.7266 -2.0879 1.5343 2.4461 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045DF03600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.3009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.055 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18056481638815965374 12156800 1 17769062951131752130 12788726 201 18200588086744104157 13947930 73 17390252638157180450 14295345 954 18049724010102201046 14394314 77 18271528581274137945 15351339 4 18338507522565687393 15420108 30 18050843326340617648 19311894 1 18268989954595411678 20764821 26 17836101334681449080 35225 105 17540859325930409095 392239 28 18341335578093627508 4066623 53 17335886259720841463 4403749 210 18336540513939642872 463206 1 18270126845202160937 9896288 288 17983017748384962224 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 802.44 13.02 6.5 2.26 9.82 0.89 1.04 1.8 1.56 -1.83 0.52 -1.76 -1.47 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1641.171 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 0 3 0 1 824