24180647 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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 14 14 16 16 17 17 18 15 15 15 13 27 19 7 9 10 13 14 9 11 15 20 12 21 12 19 22 16 17 23 18 24 18 25 26 1 1 1 1 1 3 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 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 25 26 27 3.4124 1.9614 3.3527 -2.28 4.5452 -0.7069 -2.1217 1.5888 0.225 -0.2749 2.0209 1.0889 -2.8623 -2.7439 2.5595 -4.2254 -4.107 -4.8477 3.415 -0.1189 -0.9882 1.4091 -2.1823 -4.8155 -4.5916 -5.909 -2.9524 1.4392 2.6486 1.3968 -0.2117 -1.6234 -0.4596 -0.1591 0.2867 0.5766 -1.7857 -1.0394 -2.0756 -0.0441 0.0161 1.4223 0.2462 0.3064 0.4215 -1.3619 1.6085 -2.6054 -3.1148 -0.0698 0.3387 0.4429 0.6475 -0.094 -1.0572 0.0201 1.1161 2.2024 -0.0111 -0.1549 -0.1953 -0.0574 -0.0949 -0.1772 -0.0798 -0.1398 0.9809 -1.4314 0.0063 0.9211 -1.4911 -0.3149 -0.0419 -0.0777 -0.2237 -0.1579 -2.3588 1.829 -2.4534 -0.3616 2.8951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0170F7A700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17749391425564566115 11471102 20 18410572877250400982 11543360 7 15482392065936550409 11615757 297 18342458123504508791 12236239 1 17632291247063115111 12403259 415 17748826294136750989 12500047 106 16732703818270486203 12507557 5 18411417306370213147 12670545 47 17821733844674729555 12916754 54 18411133662978421447 13134695 92 18336823092184183494 13140716 1 18411134775185306890 13583140 156 16299207133918860375 15219456 202 18040718069483367727 15342168 16 18264495147098295173 15653759 3 17313106336823031555 16945 1 18340210691472363446 17349148 13 17988637476050775663 1813 80 17771359573514704526 18175812 5 17894916226128109623 18186145 218 18343305885281150263 18219364 16 18264775539537408329 19049666 15 17605267381413592055 192875 21 18130786733114683977 19862831 5 17418093230608312685 200 152 18201994392243688407 20612939 158 18411698781468080852 20645477 70 18409166588851512630 21033648 29 18040704862200794813 21639500 275 18341043094883654629 22854114 111 18412826888956393301 23175994 123 18189623743595575750 23402539 116 15554151581097072663 23493267 7 16878225264274231709 23559900 14 16660928781314258254 25 1 18411420643517370188 2748010 2 18265904725215701046 4409770 3 15392921094212606599 474 4 18342172314589291961 495365 180 18187629289885260483 5104073 3 18411981390485300939 602551 16 16226340295043902627 633830 44 18059871570529031061 77492 1 17632294554140408239 9971528 1 17988077790947615750 9981440 41 17195698492423348832 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.34 8.7 1.87 1.24 2.52 0.36 -0.25 0.73 0.42 -2.66 0.06 1.32 0.11 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 787.617 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 193.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 6 4 5 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.34 10 -0.15 11 0.07 12 -0.15 13 0.08 14 -0.15 15 1.16 16 -0.15 17 -0.15 18 -0.15 19 0.48 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 3 -0.34 4 -0.53 5 -0.56 8 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 4 donor 1 5 acceptor 6 6 8 9 10 11 12 rings 6 7 13 14 16 17 18 rings 19 0 0 0 0 0 0 0 1 3