67922610 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 16 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 26 26 26 27 27 28 28 29 29 29 30 30 30 15 16 25 6 7 8 11 13 14 25 26 52 9 31 32 10 33 34 11 35 36 10 37 38 39 40 12 41 42 43 44 15 17 16 18 19 21 20 45 23 46 22 47 22 25 24 48 49 24 50 51 27 53 54 28 55 29 30 56 57 58 59 60 61 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 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 4 8 12 41 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 3.6592 -2.952 -0.4243 1.7925 -2.9362 0.3749 -1.2723 0.3986 -0.6376 -1.722 0.9567 -0.1295 1.1518 3.1637 1.8934 4.1047 -0.2434 3.6442 1.2536 -0.8735 5.4622 -0.1247 4.9936 5.9042 -2.3158 -4.3613 -4.9993 -5.1901 -4.7303 -5.8411 0.8195 1.1762 -0.704 -2.1205 -0.2109 1.1888 -0.1772 -1.0731 -2.6832 -1.8415 1.5549 -0.2042 0.1016 -1.1554 -0.8639 3 1.8247 6.1917 -0.5903 5.3284 6.9541 -2.3836 -4.534 -4.776 -5.3438 -5.5967 -4.133 -4.1091 -5.141 -6.7225 -6.1655 -2.5762 -3.7452 2.8888 -0.0901 -1.5844 4.0656 3.315 1.737 5.199 4.7043 1.0353 0.5055 -1.3382 0.1728 -2.5349 -0.8742 -1.4396 1.48 -3.7694 -2.6686 -0.6084 -3.835 1.738 0.6929 -2.7258 -1.4777 -0.9311 0.3605 1.4589 0.845 3.9977 4.2434 3.3831 2.6444 1.0492 2.0278 6.126 5.3975 4.6573 5.3704 1.7316 1.2406 -0.4198 0.5254 -0.5717 2.3521 -4.6952 -1.4153 -4.8026 2.7578 0.8882 -0.7978 -0.8549 -2.4675 -1.6853 1.9829 2.1856 1.1231 1.4524 1.451 0.0108 0.3816 -0.066 -0.0622 0.4064 -0.9072 0.2782 -1.1751 -0.4001 0.2045 -0.7478 0.8444 1.7776 0.2016 0.1589 0.1469 0.1 0.0082 -0.0744 -0.0637 -0.2056 -0.153 -0.2383 -0.3305 -0.3665 -0.3862 -1.1225 0.1142 0.4446 -0.477 1.7091 1.2758 -0.4505 -2.1119 -1.3336 -0.9927 -1.1021 -0.1522 1.1908 -0.2225 -1.6082 1.4464 2.5957 2.3171 1.3963 -0.1009 -0.049 -0.0948 -0.1866 -0.4038 -0.4972 -0.5619 -1.2287 -2.0044 -1.3421 0.8209 -0.8942 0.0848 -1.3095 2.2914 1.4763 2.3399 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C6AB20000001B Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.6968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18408884070962341030 1100329 8 18267027330692703909 11273773 38 18409450319250465141 11578080 2 17559100189686367800 12788726 201 18261383430422785048 13140716 1 18408036308236796826 14294032 229 18339931407567439864 14295345 954 18045786947406095155 14394314 77 18411706478387773689 14466204 15 18338513157119538411 14765038 42 18200609029041335585 14790565 3 18410577326783778508 14955137 171 18190473820934595947 15210252 30 18116992385361859068 15274700 232 16827560610445012846 15320467 1 18410571786434618589 15483637 11 17905606602029491077 1601671 61 18412823616154799842 16087824 20 18410857651131805613 19591789 44 18411415072960923172 19611394 137 17970361506298017659 20642791 105 18194946467191684954 20764821 26 18049986823973174413 21285901 2 18059864969433667302 21421861 104 18188198811387299170 21796203 349 17974326289076646385 350125 39 18338515236548308778 3737641 26 18268151968047661381 463206 1 18336271239925231368 9961470 85 17908412908122696993 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 600.42 11.15 6.56 1.03 1.77 4.61 -0.24 -0.24 -0.44 2.69 1.1 0.94 0.26 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1265.941 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 27 7 71 26 68 47 30 64 60 41 61 34 48 49 33 11 59 28 70 53 9 43 31 21 67 42 25 45 58 63 17 56 46 62 35 18 54 1 50 37 57 40 66 22 55 29 3 5 39 65 69 19 52 32 36 13 14 44 38 16 15 51 23 6 8 10 20 24 4 12 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.44 27 -0.29 28 -0.28 29 0.14 3 -0.81 30 0.14 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 55 0.15 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 28 29 30 hydrophobe 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings 30 1 1 0 0 0 0 0 1 2