60420492 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 15 20 14 6 11 27 12 14 36 7 8 22 9 23 24 10 25 26 28 29 30 31 32 33 12 34 35 14 15 16 17 18 37 19 38 19 39 40 21 41 42 43 44 45 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.6781 -2.2529 -0.7087 3.1119 -0.2905 4.1459 4.3145 5.4769 3.0227 5.3735 1.9577 1.0864 -2.5054 -1.0911 -3.0269 -3.3147 -4.3578 -4.6458 -5.1675 -2.076 -0.7303 3.8526 5.0824 4.6649 6.2393 5.8293 3.2577 2.257 3.2101 2.6223 4.7105 4.9975 6.3607 1.2338 1.344 -0.6873 -2.924 -4.7814 -5.2766 -6.2045 -2.116 -2.875 -0.5659 0.0768 -0.662 0.2617 -1.7213 0.3023 0.6067 1.6123 -0.3226 -1.4288 0.4115 -2.1914 1.5237 0.8214 1.8878 0.6599 0.8292 -0.6063 1.7885 -0.7439 1.6509 0.3846 -2.5184 -3.208 -0.7939 -2.137 -0.9976 -0.3065 0.8472 1.1308 -1.5476 -3.0129 -2.619 2.3272 1.1379 1.962 1.9327 2.8562 1.9989 2.7815 -1.7242 2.5295 0.2774 -1.9014 -3.2663 -3.8391 -2.4702 -3.8284 1.4537 -0.2102 -1.8158 -0.3426 0.0531 0.0535 -0.9999 0.2763 -1.2663 1.3125 0.3965 -0.2324 -0.3521 -0.7743 -0.0874 -0.223 0.3065 0.1709 0.4356 0.9589 0.8867 0.9999 -0.6662 -1.946 0.602 -0.6671 -1.2006 -1.7102 -1.9652 -0.3416 0.9775 2.2654 1.4909 -1.316 0.2065 0.9049 -0.4303 0.5074 0.2699 0.7399 1.8654 1.0044 1.7645 0.8256 -0.013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399F18C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.8246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 17631716292333061336 11759241 127 11458431249326191723 12166972 35 13398619580695607593 12596602 18 15554440847086637518 12633257 1 18334572481606888640 12788726 201 18129662976692239816 13402501 40 18412549782172926158 13533116 47 17703791370924413754 13544592 145 18340212899328036230 13583140 156 17202758344799979921 14251757 17 18340495473637260770 14386348 63 18413673508836457110 14617045 38 18339935848093904582 15375358 24 18342454850818401118 15880784 105 16988842804545420022 17093844 170 18410858733568818946 17349148 13 13039185913744926560 17804303 29 18335706065679969149 1813 80 17458351822667827036 192875 21 12751234830758168515 20600515 1 18335996319480526469 20645477 70 17417813899047149556 20681677 155 18335135392905935977 21279426 13 18197221334731281005 21330990 113 18041847190668384765 23559900 14 18342454885004664064 239999 70 17988929947145558276 3633792 109 18261937644856188893 3680242 22 18189055304900901362 4325135 7 17967534610362936284 5104073 3 18342459188387211112 5309563 4 16966061180915895714 5364581 5 17980183507829803488 57091435 65 17824249419900085922 5924683 9 17987228010003329527 9709674 26 18339365274330770647 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.6 11.89 2.78 1.17 6.22 2.06 0.08 -2.55 -1.72 -0.54 -0.43 0.79 0.23 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 809.968 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 67 21 23 44 43 59 54 46 27 28 18 26 34 63 30 61 42 10 50 16 35 15 36 6 58 65 48 24 38 32 62 8 40 60 22 5 20 56 64 68 2 52 41 53 55 47 7 37 57 66 12 9 25 70 33 3 19 29 31 13 51 45 69 11 4 49 17 14 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 11 0.57 12 0.36 13 0.09 14 0.54 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 27 0.37 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 -0.73 6 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 9 hydrophobe 6 13 15 16 17 18 19 rings 21 0 0 0 0 0 0 0 1 4