262404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 16 16 17 15 10 11 14 10 14 21 11 14 22 9 10 11 9 12 13 18 15 19 16 20 17 17 23 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 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 4.44 -2.4023 0.0275 -4.5541 -3.4612 -2.2634 -1.0694 1.4183 0.0762 -2.3444 -1.0177 2.1521 1.9268 -3.5008 3.4247 3.1993 3.9483 0.0787 1.7406 1.3534 -4.3559 -2.2747 3.6069 4.9381 1.0306 -2.4834 1.4785 1.5408 -0.4621 1.4911 -0.5737 -0.7215 -1.2687 -1.2841 0.8791 -0.2016 -0.7355 0.9019 0.3166 -0.2171 0.3089 -2.3338 -0.1977 -1.1426 -0.9073 2.4861 -0.223 0.7091 2.0743 0.5928 -0.4846 -0.025 0.2822 -0.2488 0.0585 -0.1663 0.0861 0.3381 -0.2501 0.8892 -1.4563 0.0012 0.649 -1.6964 -0.6438 0.3071 1.8962 -2.2849 0.4669 -0.4556 -2.7031 -0.8482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004010400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.27 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17603865641152760347 10646746 165 18411700989292176264 11132069 177 18408040710408657933 11471102 20 16845575310070040552 12173636 292 18264487295982181861 12236239 1 17240768393443103126 13214271 11 18271517697367125270 13538477 17 17894635859120942974 13764800 53 18409739434556900187 14178342 30 18261106400289378283 15219456 202 17989488537148095358 15375358 24 18273491273452274824 15669948 3 18260271875411759639 16945 1 18334582330309809311 18175812 5 18131354119975050214 18186145 218 17917444119911803402 19026448 4 17846785125965078766 19050596 39 17530962492750629016 200 152 15841554033097791502 20279233 1 18131072623375900774 20645477 70 16845580785889807398 23402539 116 18410011048658107534 23419403 2 17541623520617945701 23557571 272 18341905133342935102 23559900 14 18339370682274819454 25 1 16271643503346088482 474 4 16300094521813342236 495365 180 17560508509067034394 5104073 3 18338800014070040811 573450 72 17895187835369671658 633830 44 15266241257212965626 7364860 26 18194682553777578058 7615 1 17313664966049993830 77492 1 17168145671703115030 90316 7 17749658628243873500 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.22 8.37 1.71 1.38 0.4 0.04 0.03 -3.31 1.3 0.83 0.27 -1.53 0.04 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 697.062 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.11 10 0.62 11 0.62 12 -0.15 13 -0.15 14 0.69 15 0.11 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.37 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5