11947744 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 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 4 12 34 3 5 6 8 4 7 18 9 19 10 20 21 12 22 23 11 24 25 13 14 13 26 27 11 28 29 30 31 32 33 15 16 35 17 36 17 37 38 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 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 3 6 5 8 2 1 3 2 7 4 18 2 1 4 1 9 3 19 2 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 -0.9672 -0.595 -1.2533 -0.6997 -1.1993 -0.8655 -2.7909 0.9337 0.7994 -2.7281 -3.3027 -0.4591 1.5703 1.7373 2.964 3.1217 3.7344 -0.9532 -1.1968 -0.8706 -0.8246 -0.333 -1.9296 -3.1848 -3.193 1.2737 0.8903 -3.1347 -3.0554 -3.0304 -4.3972 -0.8436 0.6298 -1.9751 1.304 3.4554 3.7204 4.8108 -2.365 0.5189 -0.4176 -1.8379 1.9439 -0.0427 -0.3774 0.514 -1.8527 1.987 1.0435 -1.5132 -0.6218 1.599 -0.6259 1.5787 0.4692 -0.0803 -2.5243 2.5908 2.4024 0.5515 0.0403 -1.0144 -0.775 -2.7502 -1.9277 1.7356 3.011 1.3966 1.0535 -1.8911 -1.6103 -2.4684 2.4793 -1.4925 2.4308 0.4533 -0.77 -0.2676 0.7849 0.5799 -0.121 -1.6924 0.7647 -0.0464 0.9312 -0.0836 0.9624 -1.8449 0.5069 -0.4417 0.6886 -0.2601 0.3091 1.7899 1.2774 -0.9433 0.8047 -2.4464 -1.9416 1.5659 -0.1734 0.5134 2.0236 -1.0698 0.1318 1.9646 0.908 -2.7996 -1.9162 -0.8862 -0.907 1.1249 -0.5689 0.4508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B64EE000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.4296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 32.095 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 18343293760625533191 10863032 1 18408889516258127651 10922049 32 18271253724361040327 10948715 1 18342461404579883225 10967382 1 18334577897608381712 11578080 2 16229144934352603359 12011746 2 18042690507222705935 12138202 97 15554158250775160164 12251169 10 18114186315074726801 12423570 1 12777730389665630679 12633257 1 17753329764482839673 12808571 1 18411135827098353162 13024252 1 17822843307425154407 13027679 85 16965490542880375613 13140716 1 18334571386854699160 13221675 6 18335140916592262664 13538477 17 18339075011819044494 14617773 55 18197201762275279430 14817 1 10730535559393382679 15076042 46 18409453587145447392 15309172 13 18412266095071403409 15375462 478 18115598174357811155 15775835 57 18343023289297142681 15852999 172 16487263170538531900 15906896 17 18271241724454868319 16945 1 18260554376869498651 17844478 74 16732978739052814572 20525323 117 18266169729071556512 21296965 12 18412263904743661845 21501502 16 18264205984198234968 21524375 3 18342458123319821129 21731228 192 18340775857612832081 2334 1 17614849938523959144 23402539 116 18272087266598671631 23419403 2 16447832282711712951 2748010 2 17758943832346984262 430814 3 18342452591206719555 53812653 217 18271523225069247638 5706482 22 18343295955469736017 69090 78 18272368689270617233 7364860 26 17981049613363480209 81228 2 18053366979824034713 8272917 22 18051128091146693525 84936 31 16842758206070448023 90525 40 18342455945739727654 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 344.87 4.86 2.34 1.28 1.83 0.27 0.55 -2.36 -1.42 -0.49 0.2 -0.42 0.49 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 754.451 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 12 0.27 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 0.14 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 8 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 1 donor 6 1 2 3 4 6 12 rings 6 2 3 4 8 9 13 rings 6 2 3 5 7 10 11 rings 6 8 13 14 15 16 17 rings 17 3 3 0 0 0 0 0 1 1