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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 5.0208 -4.3138 -4.5877 -4.3642 5.3254 5.5981 -5.6744 -6.6822 1.2127 1.6075 -0.5493 3.0601 2.5804 3.4832 0.8054 0.2282 3.5879 -0.4215 2.9499 -1.0857 4.9283 -2.5835 4.8263 2.8337 -1.8052 0.36 -2.4074 -3.3781 5.3104 3.3176 -3.1715 -0.2423 -4.7474 -1.626 -5.3229 4.556 -4.5609 -3.8866 -6.8981 6.7166 3.4826 -0.5067 0.6557 -1.1813 2.8498 2.3179 3.9786 -0.6867 -0.7989 5.4243 1.8719 -2.4223 1.4385 -2.943 6.2743 2.732 -2.5512 0.3663 -2.0753 -5.0182 -7.4931 -7.463 6.9728 7.3252 6.9113 0.6567 3.475 3.0453 1.4167 -1.6568 0.6231 -1.7196 -2.1792 0.208 -1.5144 -1.0175 -1.2754 0.2847 -0.4125 -0.7889 1.1254 -0.7551 1.9634 1.1112 -2.0145 -0.3917 -2.0678 -1.1865 0.1532 1.9239 2.7802 2.7012 -1.8481 -0.71 0.6298 -2.3361 3.5575 -1.905 3.5182 -2.1675 0.1982 -2.3877 2.6588 -1.8944 -1.8017 -2.2777 0.5567 1.8296 -0.6091 2.1796 0.8501 0.9441 -3.0061 -1.8005 -1.8961 0.5158 1.2964 2.827 -1.6384 -1.046 1.3391 -2.5139 4.1938 4.1313 -2.5956 -0.9777 -2.7223 -1.218 -1.4918 -2.8577 4.7398 1.0853 -1.0285 0.3862 -1.9314 -1.6356 1.9625 -0.1777 -1.7399 -0.1045 -0.7303 -0.1951 -2.0907 -1.3666 -0.8309 -2.3336 1.1338 -1.2675 -3.3013 0.1371 -1.6561 0.0166 1.6091 1.8767 -1.0956 -0.4502 -0.1063 1.1443 2.8274 3.095 -1.2321 0.539 0.9837 0.7108 -0.2385 3.5703 -1.3674 0.0782 1.2194 -2.2359 -0.3483 -2.9171 -3.0541 -1.4073 -3.0843 -4.1572 -3.6333 -0.1111 1.174 1.0438 1.5262 -1.7342 -0.5746 2.1155 3.198 3.6723 -2.1073 1.1748 1.4871 -2.328 1.3028 1.6632 -3.1252 -1.3809 -2.4407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D89D300000014 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.1097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17684666697679215165 11135926 11 15502672481355516600 11456790 92 17967818263346898331 12156800 1 18408879616306049000 12422481 6 17917714651733525385 12633046 712 17201377169470575350 12788726 201 18260555536590023787 13383661 66 13697592241976888865 13583140 156 17345751880939985214 13782708 43 17846225410460084086 14705955 166 17274559632506949251 15297060 5 18126302851745453005 20511986 3 17676494903959934452 20764821 26 18411425020543167241 208703 8 18188510058855356267 21033648 29 17988923366512186891 21792961 116 17273708559980416726 22223350 30 18125438605530622914 244849 19 17703218534652882222 25223398 141 18271816678699334014 3052486 1 18408325475388463037 345986 75 18113612412949438566 42626532 9 18059017155900445098 469060 322 16662305348639711904 56638632 10 16197307802155533281 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 755.67 15.35 4.03 3.47 4.97 3.64 -2.61 -10.75 -3.4 6.77 -0.08 -8.03 -0.04 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1660.047 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.2 Conformer RMSD 7 2011.06.29 1.4 Diverse Conformer ID List 6 2012.02.08 20 158 96 137 162 128 140 52 73 37 110 134 32 123 106 45 109 117 160 125 89 4 1 164 12 62 112 30 98 132 143 139 146 80 42 85 44 156 147 107 159 136 116 154 102 72 105 168 10 151 103 153 49 108 29 150 118 149 141 97 155 122 3 13 86 93 163 75 113 41 142 6 91 68 111 2 129 83 19 56 67 120 166 119 79 157 99 161 38 167 18 81 84 43 121 21 23 51 95 48 14 70 66 69 33 101 90 135 76 144 115 63 15 61 7 35 145 65 54 114 71 8 53 27 169 124 64 126 94 26 60 77 57 28 104 31 55 25 47 148 100 130 16 152 34 87 131 9 74 133 5 40 58 22 78 165 17 36 50 127 92 11 39 88 82 138 24 46 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.19 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.08 36 0.19 37 -0.15 38 1.16 39 0.56 4 -0.34 40 0.28 44 0.4 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 33 35 39 rings 6 17 23 24 29 30 36 rings 6 18 25 26 27 32 34 rings 6 22 28 31 33 35 37 rings 6 9 10 12 13 14 15 rings 40 1 0 1 0 0 0 0 1 2