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0431BA1500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.7105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18197209460023310488 10533779 1 18261946462361497284 10673678 19 18411703166550990710 10864689 126 18341619261311958128 11135609 187 18411696595277129017 11297010 23 18272098159074013838 11374522 72 18114177519087427172 11505856 67 17246709205261592422 117089 54 9799427645711521028 11828042 200 18054779852931528503 1200032 147 18187365463572702290 12013929 112 14404914549035721529 12061779 8 17025456654179634452 12124843 1 17775013392725477380 12342043 65 14130439011886937082 13782708 43 11311764073582830251 13947947 140 10519443891648651912 14040221 97 18334862761694233375 14359421 15 13901923189138116804 14415360 78 18338229496532391172 14664723 55 18336277837976550556 14705955 166 14635132530414093638 14931854 50 17989494039217785192 15064981 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-0.15 28 0.08 29 0.31 3 -0.53 30 -0.14 31 0.48 32 -0.12 33 -0.15 34 0.62 35 -0.15 36 -0.15 37 0.42 38 0.66 4 -0.57 40 0.28 5 -0.57 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 73 0.45 8 -0.47 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 5 8 23 24 25 26 rings 6 1 30 31 32 37 38 rings 6 21 22 28 29 35 36 rings 6 6 15 16 17 18 19 rings 6 7 10 11 12 13 14 rings 6 8 25 30 32 33 34 rings 6 9 22 23 26 27 29 rings 40 1 1 0 0 0 0 0 1 3