71302557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 6 14 5 6 7 5 8 11 15 10 9 16 9 17 18 12 19 20 21 22 13 23 14 24 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 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 -3.6434 -1.5256 0.665 2.9278 1.5623 -0.7513 1.1334 3.3961 2.4988 -1.2407 3.8877 -2.6131 -3.4424 -2.8545 1.205 0.4498 4.4572 2.8635 -0.5912 3.9852 3.5507 4.878 -3.0358 -4.5149 -1.386 -0.7418 -0.1236 0.4819 0.7667 0.1713 -1.299 -0.6935 -1.584 1.315 1.4327 1.5354 0.6186 -0.4937 1.6822 -2.0036 -0.9282 -2.499 2.0262 1.2137 2.4682 1.3638 2.4194 0.7703 -1.0705 -0.4375 0.1881 -0.4045 -0.4019 0.1903 0.7756 0.1831 0.7729 0.8005 -1.0364 0.7645 0.128 -0.4524 -0.8693 1.2434 0.1861 1.2304 1.3007 -2.1044 -0.9184 -0.5735 1.2323 0.0878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FFD9D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.2645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18049967135210794408 12236239 1 18411136909335075184 12553582 1 17914885664055634423 12932764 1 18273215291823209985 13296908 3 15482667966034940452 13538477 17 18271522005356570689 13760787 19 18412266129536474335 14144814 61 18410856525295921104 14325111 11 18408326570652498896 14897335 6 18188212104252251810 15279307 12 18340768143830819987 15342168 16 17532112616051858596 15375462 189 18412830187681155177 15442244 35 18120654626380565882 15669948 3 18131066035064704975 15775835 57 18409739438794169796 16752209 62 17988347209882392575 16945 1 18338516459869936456 18186145 218 17749393641683171338 19026448 5 18411138021763272868 19050596 39 18410292484457704120 19422 9 18412545383809650382 200 152 18335976519416994903 20279233 1 15719111361693016760 204376 136 17605003679243855876 20645464 45 15357701902770800225 20645477 70 17895468133525641859 20715346 28 15936419930823258576 21499 59 18041006197448868004 21524375 3 18188212121585192732 21639500 275 17968095369323737452 2255824 54 18114747027983475426 228727 97 18342465871388153560 23402539 116 18272649052436497316 23402655 69 18335138648459517156 23463225 33 18267583515956355682 23557571 272 17203603822202860608 23559900 14 17488744463617575278 23598291 2 18338238154668786982 2748010 2 17545884188220606496 3082319 5 18411700980338283852 3248919 1 18186237329307003890 474 4 17968668227909375708 57096353 35 18411136982365356932 581208 293 18186799180181333240 603831 33 18340760533037638119 7615 1 18337101272488513400 77492 1 18410855430084502856 8030462 33 18411418422987590632 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 275.86 6.93 1.64 0.97 0.26 0.03 -0.03 -0.68 -1.37 -0.48 0.08 0.19 0.01 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 598.729 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 152.3 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 2 1 6 3 4 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.19 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 0.5 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 23 0.15 24 0.15 4 -0.14 5 -0.15 6 0.31 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 1 2 acceptor 6 2 6 10 12 13 14 rings 6 3 4 5 7 8 9 rings 14 0 0 0 0 0 0 0 1 1