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-1.3279 0.5149 -0.6325 0.2431 -2.072 -0.1934 -2.4652 0.3955 -0.8604 0.2767 -1.7178 -0.8909 1.5722 1.5561 1.4037 -0.7364 0.1203 0.0301 0.0695 0.1733 0.1756 0.9747 0.9795 1.7786 1.781 1.0532 0.6394 -1.8293 -2.9134 -0.4607 0.666 -3.2976 -2.8238 1.2848 0.0935 -1.8038 -2.692 -0.2207 -0.7757 -1.8535 -0.9547 1.7829 2.4245 1.5064 2.2874 1.4258 -0.7599 0.0313 -0.8939 0.8741 0.0452 -0.8308 0.9394 -1.1959 1.0367 0.9929 2.4034 2.4069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323AAA500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.7891 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17132116840387963119 10290309 65 17417535700513632463 10369192 42 15410898457329682653 106641 1 17632579375107911819 10674148 151 13262390086257309663 11135609 201 16487251062736028591 11135926 11 15647050452842443019 11393246 34 15864068745642873174 11408170 108 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58 8 50 29 19 46 121 7 47 86 54 57 129 4 111 33 83 65 130 14 5 41 21 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.18 10 0.3 11 0.27 12 0.27 13 0.36 14 0.57 16 0.33 19 0.57 2 -0.57 20 0.06 21 0.57 25 0.12 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 43 0.37 5 -0.66 59 0.37 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.55 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 donor 3 15 17 18 hydrophobe 3 22 23 24 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings 30 1 1 0 0 0 0 0 1 6