59330533 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 16 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 12 29 14 15 16 32 16 6 7 8 9 10 11 23 24 25 17 18 19 20 21 22 12 26 13 27 14 14 28 16 30 31 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -0.8937 -2.0682 -5.0214 -4.6236 3.5427 2.0265 4.1543 4.2668 3.8481 1.3341 1.3437 -0.0414 -0.0319 -0.7243 -2.8689 -4.2428 5.3539 3.9741 4.0461 4.9211 3.3234 3.5467 5.2346 4.0197 3.7222 1.8387 1.8586 -0.5471 0.0224 -2.9601 -2.4301 -5.9256 -2.6887 0.0151 1.1085 -0.7805 0.1681 0.116 -1.1887 0.618 1.1729 -1.0848 1.2708 -1.1311 1.2245 0.0235 0.8727 0.2838 0.6296 1.6273 -0.0589 1.2031 0.8989 2.1938 -1.0954 -1.9526 -1.5606 -1.9991 2.2181 2.1309 -3.2822 1.8439 0.9888 0.7478 -0.0965 0.7244 -0.9917 0.217 -0.2129 0.0379 -0.63 1.0745 -1.3447 -0.1166 0.42 0.111 0.6473 0.493 -0.0856 -0.247 0.9332 1.3841 1.9084 -1.5677 -2.2677 -1.0858 -0.7964 0.1447 -1.5664 -0.4102 0.5494 0.9536 -0.8761 0.4116 -1.0839 -1.1128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03894FE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18343576347930162752 11471102 20 18413671301202122376 12119455 92 18040426681574522871 12670546 56 15936680523558485524 12715332 25 17917993914517800703 13380535 76 18342741818721160422 13583140 156 17240775024472058704 13690532 89 18342741793024787506 13760787 5 18340503191672080656 14115302 16 18409454708595908044 14911166 2 18343025497200314020 14993402 34 18412831282618318288 15048467 5 14345804842048159958 15375358 24 18060136574422108498 16945 1 18271821133028663184 18186145 218 18340494360997598461 187816 3 18131634478001794457 19026448 5 16298389097315300402 19784866 170 8286212668681392323 19784866 240 13757815680584844812 200 152 17632576041965078193 20279233 1 18060424642458474698 20645477 56 18337668719510109256 20645477 70 18202008694521987014 20871999 31 18265338489374798118 22713019 99 17988649562383912102 231179 274 17749384836947408629 23402539 116 18341602724663819477 23402655 69 18342453708499720165 23559900 14 18201442510800706032 265663 24 17385720305161259795 2748010 2 17913211141962974952 3060560 45 18341605997397218127 3071541 37 18335985259549153547 3286 77 17489307422182056352 34934 24 18341044211986569314 366044 4 18410571790544800691 3759504 43 17894918467842835234 4047638 21 16805326595750148684 4072396 5 18263627507647986146 4990 188 17846221033444705988 58051976 378 18341047437227401349 633830 44 17531247266056585347 69090 78 18202280320663797494 81539 233 18187923933110784035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 315.51 9.34 1.88 0.96 5.45 1.24 -0.11 -2.17 -2.06 0.23 -0.11 -0.54 -0.25 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 636.435 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 29 4 28 7 25 19 15 21 22 3 11 8 10 23 14 2 12 16 27 24 26 6 9 17 13 5 18 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.28 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 0.08 15 0.34 16 0.66 2 -0.36 26 0.15 27 0.15 28 0.15 29 0.18 3 -0.65 32 0.5 4 -0.57 5 0.14 6 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 4 5 7 8 9 hydrophobe 6 6 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 3