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15 17821728359785429257 10050765 1 18122624959829197489 10165383 225 18412824716436573816 10411042 1 17907016172090186726 10595046 47 18201719501610195673 10835480 77 18262231124235180893 11135609 201 18340761624466142840 11181472 205 17772762568254237129 11297750 10 17753044995736036022 11315181 36 18202002136940128737 12592606 108 8286198345124410881 12730499 353 18408325453934816538 13150687 139 18060430118731935158 13383668 254 16772961444447545427 13533116 47 18130786699124483291 13540713 5 17344363154556342522 14117953 113 18409736179763604628 14150023 79 18261392226759231642 14216079 64 9871756788312796928 14294032 229 18196658612469570614 14415360 78 18127967714483174328 14461889 52 17822297898619233091 14849402 71 18342180011809834761 14856354 85 16702017609219211157 15183329 4 16773799207972934809 15890870 6 18410576228085138140 16090146 7 15482121590523812661 17980427 23 17604712317004517102 18335252 98 18410578405754551907 18608769 82 18261674874287861705 19315958 150 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16 18259984838806335707 70251023 43 17629495103163212326 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 569.77 24.24 3.05 1.1 25.55 2.45 0.04 -19.13 2.8 -7.05 -0.65 1.48 0.09 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1267.129 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 4 6 7 9 5 8 10 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.34 10 -0.02 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 1.2 16 0.05 17 0.12 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.16 22 0.54 23 0.09 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.59 6 -0.71 7 -0.55 8 -0.62 9 -0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 5 6 9 11 12 rings 6 10 13 14 17 18 19 rings 6 23 26 27 28 29 30 rings 6 8 16 20 21 24 25 rings 30 0 0 0 0 0 0 0 1 2