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2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 13 11 44 2 1 10 1 9 12 45 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1.845 1.4897 3.9441 -6.5481 0.5357 -0.295 5.0298 5.8441 0.2983 1.4536 0.6864 1.0418 -0.135 -0.7897 1.5741 2.9746 2.8751 -0.8999 -0.748 -1.3309 -0.2645 4.2259 4.0302 -2.4034 5.376 5.2782 4.3889 -3.0771 -3.1226 -4.4699 -4.5154 -5.189 5.3038 5.9565 4.921 -7.1633 6.2011 5.2119 -6.6673 -8.2789 -7.2869 -8.8986 -8.4024 -0.5761 2.2902 0.0634 1.7146 1.0622 1.7642 0.695 -0.4926 -0.9544 -1.4698 -0.6508 -0.5044 -0.2273 -0.2618 -1.7677 -0.7759 -1.3094 -2.3727 0.421 -1.257 0.0092 3.9722 6.3616 6.1775 -2.5295 -2.6109 5.336 -4.9893 -5.0505 6.2693 4.4107 6.7071 4.9344 -5.8134 -8.6692 -6.9037 -9.7674 -8.8855 1.0152 4.7291 -0.798 -2.1658 3.421 -1.0758 -0.9995 -5.1254 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-1.9274 -0.0121 -0.2139 0.0517 -2.6189 1.5373 1.2179 -2.6925 1.4725 2.4246 -1.4469 2.471 -1.2029 -0.9628 0.9164 0.0928 1.9585 1.5497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036B06BA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 162.6026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18336543928111017602 12107183 9 18342174466753464447 14395042 24 18197214754720330883 1454969 45 8502365642570316859 15183329 4 17632307821479164587 15264996 151 18410016567828622497 15274700 232 17619631285461411958 15276724 80 18409165519831846181 15484559 13 17838343235502891988 16112460 7 18341622546840431897 16628084 112 18408886200854585289 19301679 30 18266176124532100714 19302320 297 18341343249490611785 20511986 3 17344350205493824692 21814621 53 18040724688334465811 22122407 14 18122915484813158281 22223350 30 18127679441042459920 3383291 50 17257646717790795610 4144715 1 18116723013703559691 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 841.52 21.17 7.59 1.54 39.2 3.55 -0.24 -16.13 -5.19 -12.13 0.05 0.21 -0.55 -3.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1819.55 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 456.9 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 62 31 23 81 70 10 36 100 29 101 59 116 12 105 117 69 52 45 24 98 60 83 119 84 56 21 37 104 111 95 120 3 39 67 18 108 47 96 8 63 93 125 48 86 71 30 34 57 109 103 73 4 124 13 27 78 58 5 14 77 16 40 49 79 112 94 17 54 19 87 102 68 89 42 113 43 28 44 110 90 123 61 85 92 107 32 118 46 41 33 122 20 25 74 53 2 26 22 80 51 115 75 121 114 15 7 64 72 88 65 91 106 50 66 126 99 82 6 97 76 38 55 9 11 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.36 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.57 21 0.27 22 0.09 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.12 34 -0.15 35 -0.15 36 0.08 37 0.16 38 0.16 39 -0.15 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.81 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 28 29 30 31 32 rings 6 36 39 40 41 42 43 rings 6 8 33 34 35 37 38 rings 43 2 2 0 0 0 0 0 1 3