22333432 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 16 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 20 21 21 21 23 23 23 24 24 24 25 26 26 27 27 28 13 18 10 14 19 21 19 20 22 25 28 18 20 39 22 24 42 11 15 16 12 29 30 13 17 14 31 32 33 34 35 36 37 38 18 19 22 23 40 41 43 44 45 25 46 47 26 27 48 28 49 50 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.8324 -5.5331 0.0589 -1.529 0.7147 3.0234 5.7997 0.4641 3.2986 -5.5139 -4.1437 -3.0209 -3.2522 -4.5953 -6.614 -5.8512 -1.6398 -0.88 -1.0664 1.1292 0.6801 2.6056 1.8894 4.73 5.0478 4.7332 5.3302 5.967 -4.0794 -4.0402 -4.5767 -4.9518 -6.6626 -6.4457 -7.594 -5.0737 -5.9723 -6.7787 1.0189 -0.0347 0.9905 2.7877 2.3915 1.5965 2.6024 5.0937 5.1962 4.1469 5.2994 6.5504 2.1348 0.8826 -1.8543 -2.7218 3.2495 1.8452 -0.2863 0.8855 1.8793 -0.4072 -1.0935 -0.1304 1.2283 1.8567 -1.2348 -0.2848 -0.4299 0.7121 -1.7518 2.1032 -3.1423 1.932 -3.0529 1.6995 0.2389 -0.7287 -1.9252 -1.6036 -1.4436 -1.9692 2.6801 2.2507 -2.2516 -1.2978 -0.7614 0.2461 -1.2706 0.2816 0.0345 -3.8672 -3.4565 1.9508 -4.021 -2.7222 -2.3146 2.2274 2.139 -0.5915 -2.9003 -2.1677 0.0152 -0.8413 0.7804 -0.6274 0.393 1.7681 0.2688 0.2926 -0.5633 -0.1907 -0.427 -0.2223 -0.216 -0.3496 -0.8695 1.304 -0.0412 0.1009 -0.0088 0.4265 0.8578 0.6246 1.764 -0.63 -0.7337 -1.6594 -1.1959 -0.0198 -1.4659 0.2239 -1.0707 0.6077 -0.466 -1.9509 -0.7386 1.8625 1.7659 1.4452 0.3418 1.2624 -0.1447 -1.4387 1.8437 2.7659 1.382 -1.5168 0.258 -2.5566 -1.6603 0.693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0154C7F800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.885 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18201144533979954831 13140716 1 17904765832559172145 13402501 40 18342178856267368324 13533116 47 17917993914480754032 13617811 41 18113613512577423309 13782708 43 18413390955870304661 14347332 77 18343865506883434581 14790565 3 18337394850799089057 14931854 50 18336278838651014422 14955137 171 18115601468898771069 15183329 4 18342462551320346604 19319366 153 18040991822236514178 20465049 17 18261115171013237594 20832881 197 18272936024533724416 21279426 13 18340486677338471309 21682296 61 18271813419262040271 21781051 124 17969519254436311459 22393880 68 18411411783406273901 23522609 53 17984173527978954209 23559900 14 18200310069311246248 27425 322 16444196498828225260 3004659 81 18335143086110130940 3178227 256 18335999635437371761 3298306 158 18334008380565477667 3383291 50 18411419509863061658 338550 245 18334296508710163804 350125 39 18338233765645012769 3680242 22 18263646178324801234 3729539 64 18342179942409005099 404807 14 16194844582571680990 484989 97 18188788226765609402 59755656 215 18333445444050742319 6138700 20 18339082592779427782 6679774 75 18041264522457850842 9996256 80 18342740749727588279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.9 15.37 3.51 1.22 0.62 0.64 0.19 2.84 -4.37 -2.06 0.95 -0.75 0.42 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1125.263 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 67 69 6 27 23 50 13 20 63 54 45 39 25 24 31 48 44 12 77 10 70 18 38 59 37 52 14 74 2 71 53 36 41 55 3 64 7 66 51 17 40 56 73 32 61 47 28 4 76 11 22 35 65 75 72 46 57 9 42 26 60 29 16 68 43 21 58 49 30 19 62 15 34 5 33 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.56 20 0.63 21 0.28 22 0.63 24 0.48 25 -0.04 26 -0.15 27 -0.15 28 -0.01 3 -0.43 39 0.37 4 -0.57 42 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.28 8 -0.49 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 5 1 12 13 17 18 rings 5 7 25 26 27 28 rings 6 2 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 8