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0.7702 0.9885 -0.2234 -1.2187 -0.7613 0.5637 1.8764 1.5638 0.8574 -0.7521 -0.5115 -1.2594 1.7977 2.5736 3.0402 3.0059 1.9253 -1.51 -1.681 -1.8177 2.1278 2.3099 -3.1579 -2.9579 -1.9233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EB7F400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18126859415283901233 11204353 107 18262522632002917723 11646440 116 18410579483274235562 11720765 8 18411415154803393249 11763715 3 17979106832004433103 12166972 35 17895202082198263750 12522641 24 18199201761921984739 12838863 1 18334852797623639282 13560911 43 18113618976529781616 1361 2 18342465862708996407 13782708 43 17822584901467228107 13811026 1 18334289855979947284 13835254 42 18129951053139133552 14394314 77 18339654330357977424 14725015 67 18335975407621943440 14931854 50 18261974989100799670 15320295 40 17895185568323505690 15351334 14 18116411805037362263 15400415 2 17474954701983520521 15439362 3 18195240250906953265 15890870 6 18191313869995011412 15927050 60 17766001975179205910 17492 89 18053671278611170278 17852330 134 18340190927161814293 18393751 57 18129928075686748250 19026451 147 18409173199222841042 19311894 1 17402904319543270142 19315092 285 17314213489725337266 23559900 14 18335979857492632145 24771293 8 18273500069845964904 24771750 20 17975427016005489485 4015057 19 18335432283290373131 4066623 53 18334003974657539533 463206 1 18338240465451285206 469060 322 18197516046760171312 5265222 85 17255694508061044588 5309563 4 18411424981698258472 6004065 56 18412262873772000290 6669772 16 18124314067155228305 9962374 69 18129937997225063239 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 717.82 16.92 5.7 1.76 30.13 6.36 0.2 -13.12 3.96 -6.59 -1.1 1.24 0.17 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1466.407 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 58 46 23 39 27 50 32 7 44 53 56 31 35 6 12 34 42 13 52 16 19 25 5 45 28 43 21 60 49 17 36 40 11 37 41 3 51 54 38 55 26 47 10 2 8 24 59 57 48 33 29 4 30 20 14 22 15 18 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.08 11 0.06 13 0.28 14 0.06 16 0.45 17 0.28 2 -0.34 24 0.06 26 0.34 28 0.42 3 -0.68 30 0.66 31 -0.28 32 0.14 33 -0.1 34 0.18 35 -0.11 36 0.44 37 0.28 4 -0.68 5 -0.57 6 -0.43 66 0.4 7 -0.57 71 0.4 75 0.15 76 0.15 8 -0.34 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 5 1 9 34 35 36 rings 6 10 11 12 13 14 16 rings 37 8 7 1 1 1 0 0 1 4