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10169797 241 18113614552133510787 10721379 63 18131639984862200036 10906281 52 17971474250255204372 11093857 5 17749685094428490091 11578080 2 18115317803472369806 12522641 24 18410576150411223545 12596602 18 18343305877767492497 12597179 24 18265046015419014566 13692114 37 17907002229522848934 14347424 109 18273217474363025789 14747281 78 18339658818719640420 15001296 14 18410571795594336683 1577012 14 17704072915765677245 16114785 44 17262987560836074228 21927370 108 18054788387215427146 22149856 69 17749404637791570497 22956985 138 16083313473118923003 239999 70 18341610386959478023 3178227 256 18333729083184821739 3411729 13 18342737459265941356 4073 2 18338238292704008103 4093350 32 18131915965889748067 4340502 62 18335414716104069940 44280117 145 16895670966856907898 484989 97 17532397333850638763 57527452 28 16951123947071490738 58260988 587 18410579530476937620 6004065 56 18339362951455349954 6086070 43 17978209588052174965 6669772 16 18335696182933970662 70251023 43 18268434533597840816 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 686.84 17.44 4.96 1.97 47.35 0.92 0.19 6.7 -2.83 -11.79 -1.64 -0.75 -0.9 1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1455.164 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.3 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 2 32 82 69 91 58 3 55 52 56 75 37 23 20 60 26 6 76 83 89 51 47 70 25 67 63 59 54 39 46 64 42 24 90 5 49 88 12 74 17 44 34 40 78 61 81 72 43 18 57 85 79 84 65 86 16 14 21 53 62 7 35 36 22 71 77 80 87 29 33 10 38 73 9 66 15 27 4 48 41 1 19 28 68 30 45 8 11 13 31 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.57 10 0.57 11 0.48 12 0.57 13 -0.14 17 0.06 18 -0.15 19 -0.04 2 -0.28 20 0.14 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 37 0.37 4 -0.36 5 -0.66 51 0.15 54 0.15 55 0.15 59 0.15 6 -0.73 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.5 8 0.3 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 4 8 14 15 16 hydrophobe 5 2 19 26 28 31 rings 6 25 29 30 32 33 34 rings 6 9 13 18 21 22 23 rings 35 1 1 0 0 0 0 0 1 2