60476292 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 8 8 8 8 7 7 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 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 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 24 24 25 25 27 27 28 28 29 30 30 30 31 31 33 33 33 20 7 7 32 13 14 15 20 22 47 21 26 28 52 26 32 11 12 34 35 13 36 37 14 38 39 40 41 42 43 16 17 18 20 19 44 21 45 21 46 23 25 24 48 26 27 29 49 29 50 30 31 51 33 53 54 32 55 56 57 58 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.3105 -7.1447 -6.0399 7.3438 -2.3919 -0.8003 -6.1805 4.163 5.154 -0.5692 -1.3273 -0.3349 -2.6364 -1.6439 -3.3293 -3.1933 -4.41 -4.1379 -5.3548 -2.0751 -5.2186 0.4573 1.6299 2.8681 0.523 4.1254 2.9338 5.3056 1.7612 5.2679 6.3996 6.3419 4.8239 -1.1405 0.3906 -1.5339 -0.6976 0.3387 0.1667 -3.0951 -3.3379 -2.2539 -1.4097 -4.5351 -4.011 -6.1842 -0.7547 1.5613 -0.3385 3.887 1.8136 3.3697 6.262 4.602 7.3257 3.8164 4.8079 5.5037 -1.832 -0.948 -2.7298 -1.8173 1.809 -0.7099 -1.4842 0.5612 -1.5117 3.6191 2.5507 3.1578 2.1784 2.7784 0.9736 -0.414 1.5465 -1.2284 0.7321 -1.0432 -0.6555 -1.1786 -0.7266 -1.1887 -2.0929 -0.704 -2.103 1.0348 -2.5553 2.4169 0.2614 -1.1085 2.4117 4.5551 3.8243 2.9059 1.6566 2.292 3.9487 1.3455 3.021 3.6756 2.3557 2.6256 -2.308 1.2133 -0.0532 -0.0264 -2.4882 -2.471 -3.2658 1.1917 2.8772 3.0575 0.5827 1.9951 3.4332 1.8221 -1.7446 2.4033 1.7526 0.6753 -0.6991 -0.3423 1.8056 0.5617 0.034 -2.0145 -2.7933 -0.5814 -2.1007 0.1094 -0.0796 -0.1254 0.5911 0.499 1.2154 -0.8169 1.1695 -0.7954 -0.1901 -0.6362 -1.8469 0.0114 -1.6876 1.1608 -2.2928 1.735 1.2162 0.621 3.1856 -2.015 -2.5013 -3.8089 -2.8865 -0.5875 -0.0127 -2.6478 -2.1392 0.271 1.0942 0.6323 0.4534 1.7273 0.4342 0.6388 -2.3658 -2.0577 -3.1128 0.5209 1.6699 1.144 1.6778 3.2917 3.5792 3.8101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039ACB8400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.4449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.167 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343305876697042562 10369192 42 17846780732719872612 105312 117 12751237004207019509 10675989 125 16248827129505808132 11595378 159 17895744102833943696 11963148 33 17109338520595637963 12128747 34 17970904454556917050 12166972 35 16153716443753785494 12422481 6 18410290337037924404 12596602 18 16732704935357368668 12925494 130 17986388893236810849 13383668 262 16667429356446210107 13383668 362 18125171674268420331 13402501 40 18342170030083610144 13583140 156 18117823414146602430 14068700 675 16225765233345905999 15324884 4 17983039777482999775 15419008 47 18198635337387552364 17349148 13 16009324114549859002 18393751 57 18272091621437631559 19309040 13 16056317370887417564 19315092 285 16153429488498804588 1979834 28 18272385186303382917 21033648 29 18059027064601461171 21049683 118 17102558454772044993 21458453 9 18130217268023116987 21792934 111 18408609150253566745 22122407 14 17131554934248778113 23569914 152 11388569401668632603 25019877 29 17632581578141617679 392239 28 17775565355424087697 469060 322 17822871766100380449 50009960 94 17753051889232743779 5104073 3 18198071282974012115 7399639 24 18269844124922448207 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 630.74 16.98 3.84 2.6 7.79 2.07 -0.1 -4.24 16.11 0.38 -1.43 -1.25 0.97 4.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1361.941 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 11 66 4 68 58 63 42 22 61 73 49 71 69 53 2 25 28 35 29 50 19 14 17 76 59 34 13 33 24 36 74 39 52 30 44 43 75 8 12 47 55 23 56 46 48 41 26 3 57 10 54 15 72 32 70 77 5 16 31 38 60 62 67 7 6 64 40 45 20 65 37 21 9 27 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 13 0.37 14 0.37 15 0.1 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 0.54 21 0.13 22 0.12 23 -0.15 24 0.09 25 -0.15 26 0.41 27 -0.15 28 -0.04 29 -0.15 3 -0.52 30 0.14 31 -0.14 32 0.77 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.4 55 0.15 6 -0.55 7 0.91 8 -0.55 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 1 9 donor 6 15 16 17 18 19 21 rings 6 22 23 24 25 27 29 rings 6 5 10 11 12 13 14 rings 6 8 9 26 28 31 32 rings 33 0 0 0 0 0 0 0 1 6