58291247 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 16 8 8 7 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 2 2 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 20 20 21 21 22 22 22 23 24 25 25 26 26 6 7 11 19 19 6 8 6 9 10 8 14 15 12 27 13 28 12 13 29 30 16 31 17 32 17 33 34 19 20 21 23 35 24 36 23 24 25 37 38 26 39 40 41 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 4.3824 -2.0503 -2.1873 4.252 2.0892 3.5293 5.8673 5.5954 1.3945 1.3926 -0.6932 0.0033 0.0014 7.1784 6.6757 8.2292 7.9834 -4.1918 -2.719 -5.0386 -4.7284 -6.9584 -6.4218 -6.1116 -8.401 -9.0727 1.9152 1.8688 -0.5319 -0.5365 7.3778 6.495 9.2517 8.8134 -4.6404 -4.1054 -7.0671 -6.4974 -8.985 -10.1565 -8.5759 -1.5349 -0.416 1.0758 0.8881 -0.2247 -0.1592 -0.6811 0.6042 0.6724 -1.1858 -0.3521 0.6087 -1.2496 -1.1172 1.4821 -0.2287 1.0545 0.246 0.367 0.9623 -0.5814 0.0237 0.8512 -0.6924 -0.0913 -0.3215 1.4279 -1.8954 1.3094 -1.9973 -2.1176 2.4867 -0.5464 1.7317 1.6128 -1.1585 1.4178 -1.3562 0.0501 -0.3748 -0.446 -0.4455 0.4229 -1.3623 0.4288 0.1875 0.1068 -0.2476 0.2309 0.9987 -0.5453 0.3441 1.077 -0.4671 -0.4979 0.4665 -0.2563 0.2196 -0.3731 -0.5211 -1.2191 0.6134 -0.0921 -1.0785 0.754 0.0543 1.2013 1.5821 -1.2149 1.7122 -1.0438 -0.8695 0.8382 -0.4435 0.4016 -1.9933 1.2906 -1.7456 1.5235 -0.8527 1.1908 2.1567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0379742F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2966 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187362142576720298 10050765 1 17912653405767444002 10299344 5 16845291639716247311 106641 1 17167581609062870837 11315181 36 18411138031461113417 11638347 137 17385438800721359970 12089408 11 16271926012956269031 12236239 1 16056874746025490555 13533116 47 17418093175296393230 14123256 10 18202846551861261777 14150022 121 18342461392619018121 14170010 4 18413387657726201048 14251764 18 16845574214299524714 14251764 46 18341895195352789762 14856354 85 16415473879113499621 14933364 13 18408039611002538276 15183329 4 16415478255247070476 15419008 47 18261105275003224181 15461852 350 15936414446767323603 15510794 2 18333735714730669923 15849732 13 18334294279769778502 18335252 98 18186240614888666747 18608769 82 18410855499347896043 18681886 176 17168144568107484069 20157964 124 18343301458077365718 21150785 3 17846778511799663522 21521721 280 18273494589304281466 21792934 111 17775278358015889544 21792961 116 18341892948409673747 22224240 67 14201115717429424336 23035841 295 15841549678153817332 232437 2 18343585139781322375 23559900 14 17703216438824594480 249057 3 17458348571762438751 255183 451 17130161797846631510 2835820 82 16700912479531710862 3092352 35 17132114645881104631 335352 9 17703789244910295084 33684 2 18131914853524932002 34797466 226 18113624486260575238 4073 2 18187649154310082018 4325135 7 17847062177114762757 4340502 62 17894628145945651386 5219985 9 16559029385046689664 5283156 175 16272211869200509406 5758199 1 17703791418512289607 59682541 35 17821730563198435225 6691757 9 15719402715912621601 67123 10 18343584053940333123 8209 1 18131351912092795523 9663363 56 9007059046161602094 9953998 17 18335424582709436003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.2 28.59 1.26 1.03 10.52 0.08 -0.07 -1.91 1.32 -1.76 -0.09 1.43 -0.15 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.473 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 24 31 17 6 26 36 11 32 40 35 39 23 19 4 41 12 15 16 10 7 25 2 34 27 5 30 3 29 8 14 13 22 38 37 21 9 18 20 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.23 20 -0.15 21 -0.15 22 0.03 23 -0.15 24 -0.15 25 -0.18 26 -0.3 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.05 6 0.33 7 0.04 8 0.23 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 18 20 21 22 23 24 rings 6 5 9 10 11 12 13 rings 6 7 8 14 15 16 17 rings 26 0 0 0 0 0 0 0 1 1