6105302 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 35 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 14 15 15 16 16 17 17 19 19 18 14 18 11 9 12 9 10 11 11 12 23 9 12 13 15 20 21 14 22 16 19 24 17 25 18 26 27 28 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 8 9 12 13 14 22 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 28 5.4269 2.7762 -4.6788 0.3606 -1.332 -1.949 -2.7406 -0.3844 -0.5968 -2.2357 -3.0479 -1.496 0.8693 2.0934 -2.2693 2.7357 3.8819 4.0225 -1.4359 -1.4489 -3.1719 1.0513 -3.535 -3.0246 2.4364 4.5629 -1.5155 -0.6644 -1.5645 0.1537 -0.1426 -0.8875 3.3553 -0.5557 1.5917 1.2621 -0.1567 -1.944 0.2844 2.1837 1.7327 0.953 -2.7914 0.8073 -0.0214 -0.4461 -3.8138 -2.2879 -2.0383 2.7687 2.1909 -2.5788 1.2493 -0.287 -4.3983 -4.0841 -0.8183 -1.2074 0.1488 0.596 -0.6939 0.3935 -0.2566 -0.0523 0.3431 0.7762 0.1024 -0.3676 -0.1284 0.1082 -0.4519 1.2767 1.1049 -0.198 -0.6755 1.4591 1.3321 -0.4067 -0.4647 -1.2037 2.2185 1.9039 -1.5855 0.037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005D28D600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.1439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12236239 1 17168145603358132744 12346177 29 18341886441655896863 12500047 106 18265610979728090980 12553582 1 17976546327169041202 12555020 224 18412538812905521719 12633257 1 17917165947611872010 12715332 25 18413110589132468619 13083527 12 17260161811024271881 13140716 1 18264207092057405969 13402501 40 18201166434086788238 13544592 145 18273216382913623546 13583140 156 14764627546672177139 13862211 1 18335415794873896035 15042514 8 18336833073714942867 16752209 62 18187917344504241065 16945 1 18335416859403559449 17492 89 17979356683095329398 17804303 29 18410856534192181024 19141452 34 18272091638453424667 19591789 44 18267021644082092619 20510252 161 18341326695664085465 20645476 183 17022912237024863257 21267235 1 18334022691881609931 21452121 199 17405129112233040875 21634736 98 18041566944084332724 23184049 29 18264201581593324304 2334 1 17974851984187777257 23402539 116 18342449349197475245 23557571 272 18341608209907100040 23559900 14 18412262852972793260 2748010 2 18119804961543243193 4340502 62 15482675689040364445 474 4 16371872797301823220 559249 180 17971470698702476146 59755656 215 18336263423675596559 69090 78 18341889706036555731 81228 2 18336262469754903201 9709674 26 18342450469951850108 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.95 8.72 3.37 1.03 6.6 1.75 -0.07 3.24 0.45 -2.8 1.01 0.75 0.02 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 776.227 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 226.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 7 6 5 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.06 10 0.44 11 0.5 12 0.62 13 -0.11 14 -0.01 15 -0.29 16 -0.15 17 -0.15 18 0.1 19 -0.3 2 -0.08 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.38 4 -0.57 5 -0.57 6 -0.42 7 -0.49 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 14 16 17 18 rings 6 6 7 8 9 11 12 rings 19 0 0 0 1 1 0 0 1 3