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2.0242 -1.248 0.2364 0.1928 0.1155 2.2615 0.8563 -1.2107 -0.2936 1.3071 1.2528 1.2091 1.7391 2.2374 -2.1081 1.8345 0.3727 -1.2433 -1.1132 -2.2352 -0.2522 -1.877 -1.6514 0.3217 -1.0512 2.7779 0.1765 1.4153 0.7324 1.4917 -1.4628 -0.6594 -2.141 -0.6265 3.1882 -1.1083 1.4925 1.6749 1.5922 2.5307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A335200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11720765 8 18343581867665531640 12107698 1 18060423504028851881 12422481 6 17460005527359320737 13165053 68 17984979552255047087 13383668 262 15936693747857632994 13402501 40 18187087269260175214 13782708 43 18261677081706210675 14725015 67 18335132039380431586 14931854 50 18261408711138710262 14955137 171 18341328911972464571 15183329 4 18341058457886636058 15351339 4 18335416808206590592 15968369 153 18270380720698123408 20511986 3 16271078392703104496 20832881 197 18413392046576129136 21033648 29 18119804961670168929 21279426 13 18334575707211971109 22121540 332 17678434425686400103 22182313 1 17241303817331062879 23559900 14 18186518830459979621 27425 322 14852466487560115500 3411729 13 18113889486296801689 345986 75 17632584829579293304 3729539 64 18408606941938834594 437795 51 18334576853952232967 5265222 85 17611482113551040892 552612 73 17968369032050615557 59755656 215 18040431092711579693 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.57 14.56 3.89 1.9 5.78 1.98 0.01 -4.93 3.61 -6.69 -1.62 0.31 -0.01 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1406.044 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 98 59 55 113 101 168 45 43 161 44 164 36 135 4 71 3 5 151 96 114 104 116 169 8 83 53 153 65 126 124 17 115 41 90 29 46 33 139 19 105 64 144 91 12 123 112 56 66 9 165 20 157 72 52 78 6 42 49 88 152 16 137 77 119 22 10 31 67 109 147 171 128 7 158 76 68 93 80 54 62 140 149 106 127 37 38 28 111 118 58 2 136 166 125 120 47 142 87 35 15 81 117 134 160 14 24 132 13 86 85 167 148 129 61 18 11 131 97 57 69 60 23 133 156 138 63 39 163 21 84 103 141 94 40 155 154 75 73 82 26 92 51 34 143 100 50 74 130 30 95 170 122 89 146 25 162 27 150 79 48 102 99 121 70 145 108 32 159 107 110 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.36 10 -0.15 11 0.05 12 -0.18 13 -0.11 14 0.65 16 0.27 17 0.28 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.63 23 0.12 24 0.08 25 -0.15 26 -0.15 27 0.27 28 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 7 -0.24 8 -0.05 9 -0.2 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 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 4 7 8 9 10 rings 6 11 20 21 25 26 30 rings 6 23 24 29 31 32 33 rings 6 4 9 12 13 18 19 rings 33 0 0 0 0 0 0 0 1 2