694856 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 16 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 13 13 15 15 16 16 17 12 14 10 11 10 14 20 11 14 21 9 10 11 9 12 13 18 15 16 19 17 22 17 23 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 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 1.7109 -4.831 -2.0739 0.1328 -3.2513 -2.1632 -0.8482 1.6521 0.3392 -2.0854 -0.88 2.3606 2.1616 -3.3495 3.6011 3.4023 4.122 0.4024 1.614 -4.1247 -2.2376 4.1774 3.8079 5.0879 -1.2172 1.4744 -2.5161 1.614 -0.6034 1.4338 -0.5121 -0.4501 -1.1045 -1.324 0.9326 -0.4195 0.1442 0.7354 0.2165 0.78 0.8161 -2.1591 0.1248 -1.1147 2.4179 0.2556 1.2471 1.3113 -2.4676 -0.382 0.6921 -0.2361 0.1813 -0.2747 0.2472 0.3234 0.435 0.3999 -0.1061 -0.87 1.471 -0.1485 -0.9175 1.4234 0.2292 0.6948 2.41 0.2741 -0.517 -1.8385 2.316 0.1923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A9A4800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.9838 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 10366900 7 17775568623962765168 10498660 4 18408604747105129045 107287 299 17775571944241308926 11132069 177 18334855021756776129 11471102 20 17060339617641047792 11543360 7 16701724008953516637 11640471 11 16878526616575964126 12119455 92 17775276184398491970 12236239 1 17167863075924329080 12730499 353 17775288257372408047 13214271 11 18341607178634491564 13538477 17 17749390377307495002 13544592 145 18199760162640207303 13764800 53 18335426755060567537 15219456 202 18131355210954804382 15375358 24 18343581837088271093 15775835 57 17676209065359149988 16945 1 18334293175799633147 17980427 23 18189889984566102076 18175812 5 18202002165960303950 18186145 218 18269278954623570749 19784866 240 14979682022734440292 200 152 15985104089408371233 20279233 1 18202846551945677262 20510252 161 18341048502459016305 20645476 183 17023481801581646939 20645477 70 17203332165347425830 22802520 49 18057621883849824350 23402539 116 18410847781227783694 23557571 272 18340781432411920799 23559900 14 18410579457631025942 238 59 17203323369185773366 2748010 2 18341910583588095863 3060560 45 17060614495606183244 3472631 163 18259988196963930357 350125 39 17901101915099654753 495365 180 17346302774671954946 5939293 188 18336542824020254932 633830 44 18057039100154466901 7364860 26 18193551169244880610 77492 1 17095240358516179690 8272917 22 16199885963738413191 88987 49 18260838115162345855 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.94 7.78 1.79 1.48 4.07 0.58 -0.28 -3.12 -1.09 0.27 -0.14 -0.71 0.59 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 705.519 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 195.5 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 0.11 13 -0.15 14 0.5 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.38 20 0.37 21 0.37 22 0.15 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