70204852 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 20 21 21 22 22 25 25 25 26 26 26 27 27 28 28 28 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 14 17 18 26 18 20 31 12 13 15 24 25 55 23 29 24 29 10 11 14 37 12 38 39 13 40 41 42 43 44 45 46 47 16 48 49 18 50 51 19 20 21 52 22 23 24 23 53 27 28 54 30 56 57 32 33 58 59 60 61 62 63 64 65 66 67 34 68 35 69 36 70 36 71 72 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 25 6 27 28 54 3 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 -0.1824 -8.5008 -8.7786 0.027 -4.5772 4.2284 4.3978 5.395 -2.0333 -2.7248 -2.4604 -4.24 -3.9843 -0.5159 -6.0283 -6.5761 0.9512 -8.0727 2.0115 1.0524 3.1752 2.2131 3.2894 4.2708 5.3102 -9.9068 5.3065 5.2327 5.3903 -10.2177 0.0375 6.5107 4.0986 6.507 4.0948 5.2991 -2.3611 -2.5189 -2.3305 -2.0479 -2.0524 -4.6543 -4.6559 -4.2244 -4.3923 -0.1875 -0.0442 -6.5302 -6.2781 -6.3853 -6.1083 1.9499 2.2743 6.2603 3.3135 -10.2016 -10.4551 4.3086 6.0737 5.2538 6.2804 -11.2869 -9.6625 -9.9118 -0.8442 0.9327 -0.0077 7.4583 3.1399 7.4446 3.1543 5.2961 2.1679 -1.3931 -1.1126 4.0338 -0.4545 -0.3612 2.4615 0.6607 0.8149 1.0595 -0.5453 0.8782 -0.6739 0.8989 -0.6314 -0.9354 2.2425 -1.1514 1.3763 3.1751 1.4474 3.2395 2.3849 0.611 -1.2537 -1.617 -2.3877 -1.7369 1.5954 -1.868 5.2825 -2.9574 -2.8629 -4.0025 -3.9078 -4.4776 1.6049 2.0749 0.3686 -1.3542 -0.6768 1.6651 1.0296 -1.6837 0.0353 0.0803 0.7836 0.2378 -1.4883 -0.1079 -1.8445 0.6866 3.9758 -0.7089 -0.6618 -2.4877 -0.7347 -2.2964 -2.3965 -0.891 1.662 -2.0434 -2.7369 -1.0128 5.8511 5.8563 5.1256 -2.5973 -2.4598 -4.4465 -4.2813 -5.292 1.132 -1.5064 0.7665 -0.9255 1.0876 1.0481 -1.9739 -0.7212 1.8032 0.4577 2.365 0.5698 2.4136 1.6635 1.1401 -0.2511 0.3606 -0.2318 0.6081 -0.6658 -0.1772 -1.4423 -1.2167 0.0178 1.3094 -1.6519 0.307 2.7562 -1.6851 -3.1121 -0.2363 -0.1064 -0.2036 -1.0304 -1.1275 -1.541 2.4931 0.0987 -0.2993 1.7476 3.3744 1.2143 -0.4315 2.7684 3.146 1.0088 2.6466 1.5855 1.7806 -0.9418 -0.6472 1.4419 -2.2424 1.2223 1.3617 -1.0557 -1.3031 2.9437 2.9966 3.4522 -2.2987 -3.2598 -3.4804 -3.7237 -0.5442 -0.4961 0.8461 0.285 0.109 -1.3519 -1.5218 -2.2595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F3DB400000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.1574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10981352 41 18271806783416846394 11386260 185 17895191151580608525 11409948 41 18341887516073103951 117089 54 18336550417442384399 1200032 147 14548436065584330722 12147406 95 18263381226213450372 12717326 68 18201447913178871124 14143925 63 17985283888857695886 15183329 4 18113623421626209257 19301676 85 18261684692125106899 19315092 285 17845942823276137122 21133410 171 16881014635924470250 21133410 58 18261949747536621139 4066623 53 17603581906997131908 57359948 33 15285355124785939054 59682541 52 18188208805633420657 6201320 221 18201993288764726383 6636798 310 17917426472112594770 9555976 147 17201935721335021985 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 26.6 5.9 2.43 75.75 1.51 -0.2 -33.72 14.56 -10.76 3.71 2.46 -0.87 -3.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1474.173 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 388.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 77 176 36 67 34 83 47 138 92 53 82 88 12 33 140 52 118 54 177 43 117 64 121 91 85 25 31 162 101 108 44 160 3 95 78 63 57 181 145 156 56 175 154 127 103 75 155 186 59 135 141 111 86 58 165 37 90 48 173 169 76 167 97 133 170 94 115 182 112 144 148 143 61 113 125 24 161 70 119 163 87 139 15 27 71 98 51 116 185 129 152 80 50 16 6 100 38 55 74 14 151 157 7 142 131 126 9 123 20 96 171 178 132 107 104 110 106 134 26 23 159 166 45 65 8 40 35 147 28 130 109 4 124 183 62 120 146 128 174 41 2 17 179 22 136 105 19 21 32 42 11 79 114 13 137 60 180 89 102 39 122 68 99 153 1 164 81 29 93 69 18 149 66 187 158 172 184 150 73 30 10 72 168 84 46 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.36 12 0.27 13 0.27 14 0.28 15 0.27 16 0.06 17 0.08 18 0.66 19 -0.15 2 -0.43 20 0.08 22 -0.15 23 0.31 24 0.41 25 0.51 26 0.28 27 -0.14 29 0.47 3 -0.57 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.81 52 0.15 53 0.15 55 0.4 6 -0.87 61 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 8 24 cation 3 7 8 29 cation 6 17 19 20 21 22 23 rings 6 27 32 33 34 35 36 rings 6 5 9 10 11 12 13 rings 6 7 8 21 23 24 29 rings 36 1 0 1 0 0 0 0 1 3