25561 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 10 25 10 11 12 7 12 19 11 23 24 8 10 14 9 15 16 11 17 18 13 20 21 22 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 8 10 14 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 1.134 0.1072 -3.1418 2.4881 1.5091 -3.7239 0.7425 -0.6462 -1.5436 0.6373 -2.8685 2.3198 2.986 1.2966 -1.1484 -0.528 -1.7424 -1.0679 1.4305 3.7741 2.2453 3.4346 -4.6457 -3.4702 1.0252 -2.258 -2.9163 1.1021 1.6246 0.2286 0.8101 -0.5925 -0.0017 0.0687 -2.0329 0.7163 1.2714 1.9796 -0.6298 -0.601 1.0058 -0.9341 0.6601 0.0403 2.636 2.5783 1.2543 1.222 0.4775 -3.1935 1.1871 -0.718 -1.032 -1.2097 0.376 1.1758 -0.5272 -0.799 0.4398 -0.0526 0.1019 -0.0455 1.1035 -1.4739 -1.5701 -1.2195 0.8337 1.2301 1.3715 0.7243 1.6406 1.7883 1.0754 2.1006 1.4615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000063D900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 18.5507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410854330794590118 10922049 32 18336562597895886310 12932764 1 18263090916299126799 15502708 68 18408318865407212840 15775835 57 18272649081947653088 170605 34 18131355215075763357 18186145 218 18201726175462080172 19837323 101 17914330436099443902 20539784 86 18266194850198075457 20711985 344 17616545390002067302 21061003 4 17903911154466262835 21524375 3 18339077202315688430 23419403 2 17109947357404083922 276578 36 18410859875629030744 305870 269 18338222821762316072 528862 383 18336817594235816770 7364860 26 18198345056773206079 81228 2 17689717884182275210 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 234.09 5.05 2.64 1.16 2.75 2.17 0.04 -4.67 0.86 -1.33 0.18 -0.05 -0.18 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 451.283 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 141.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 170 167 15 151 92 143 104 132 152 138 95 127 135 8 46 163 72 150 157 42 164 7 172 123 158 133 30 139 169 85 162 83 131 9 120 147 59 144 176 63 14 125 153 148 36 165 50 154 41 130 17 175 34 33 16 23 168 84 166 140 155 18 93 25 106 174 111 28 145 89 146 156 102 117 98 79 67 43 136 27 107 149 141 56 124 32 71 129 96 108 38 103 82 77 115 78 58 66 126 122 64 110 94 19 62 100 53 99 87 128 112 177 74 73 171 61 22 160 24 60 39 86 13 101 35 29 80 55 91 68 97 88 113 51 11 109 121 26 37 49 65 159 10 116 12 142 90 173 21 118 47 31 40 45 54 105 75 57 134 114 52 81 70 20 69 76 161 44 6 48 3 2 137 4 119 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.65 10 0.66 11 0.57 12 0.57 13 0.06 19 0.37 2 -0.57 23 0.37 24 0.37 25 0.5 3 -0.57 4 -0.57 5 -0.73 6 -0.8 7 0.36 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 1 2 10 anion 13 1 0 1 0 0 0 0 1 4