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-1.6668 0.4796 0.4768 0.1416 -1.4751 0.2158 -1.5736 -0.5833 2.0193 0.2198 -0.7051 -1.1049 0.2689 -0.3353 -0.7953 -1.6757 -0.823 0.3894 1.2004 0.6039 -1.4755 2.4884 2.351 -0.8374 0.4853 -0.7736 0.9633 1.4482 0.379 0.0217 -0.9352 0.961 -3.975 -2.8727 -3.6909 -1.6001 -2.5616 -1.8711 -1.5068 1.5671 -0.3717 -1.9593 0.6139 0.5643 -0.8166 -2.088 1.2587 -0.4779 0.118 -1.1368 1.2301 0.6832 -1.0204 -0.3741 3.3911 1.8655 -0.6929 -1.7792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045A18EC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 127.1272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18411706512520379497 12717326 68 18190165803039345770 1361 2 18339087093778468945 14117953 113 18411426111058172094 14725015 67 17686343066411053571 15001296 14 18192151714211792981 15264996 151 18261115162839956179 15264996 154 18188790416845729798 15320467 1 18338244880651025389 15351339 4 16392950696877208842 20764821 26 17038121519737716196 20775438 99 17399766342973658101 23559900 14 18195539081682807843 373842 8 18409168818213735259 469060 322 18269533040266670631 5171179 24 17620754981700903942 5309563 4 18338811017407260309 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 802.44 13.35 7.54 1.98 11.92 4.29 0.09 -4.52 -4.86 -2.46 2.9 -1.87 -0.89 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1643.123 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 456.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 1 5 3 4 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