54708959 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 17 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 13 8 28 10 7 10 20 7 8 11 8 9 10 12 15 16 13 21 14 22 14 23 17 24 18 25 19 26 19 27 29 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 5.2317 -0.0628 -1.2999 0.9173 1.5985 -0.7929 1.934 0.1754 -2.2214 -0.4268 2.6362 3.2692 3.972 4.2879 -2.8976 -2.8971 -4.2497 -4.249 -4.9252 1.1909 2.43 3.5243 5.323 -2.3846 -2.3837 -4.7763 -4.7753 0.5482 -5.9779 2.0006 2.033 -2.594 -2.03 0.2946 -0.2684 -1.064 0.6725 0.0943 -1.7266 1.2382 -1.479 0.8272 -0.5295 0.2654 0.2664 0.6088 0.6097 0.7809 -3.0087 2.3054 -2.5355 -0.8611 0.1341 0.1359 0.742 0.7437 2.4566 1.0482 0.0009 -0.0019 0 0.0001 -0.0004 0 -0.0002 -0.0006 0.0001 0.0001 -0.0001 0.0002 0.0001 0 -1.2077 1.2082 -1.2077 1.2083 0.0004 0.0003 0.0167 0.0005 0.0003 -2.1574 2.1578 -2.1481 2.1489 -0.627 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342CADF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.8618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18335134353755770252 10493431 412 18339084885922555816 10967382 1 18410573959835457926 11089746 13 17632856460675525656 11471102 20 18410854339447665700 11543360 7 15841547513527346680 12236239 1 17846778477978060265 12390115 104 18123767597566308616 12403259 415 18114463366372233741 12403814 3 17604142718140845973 12788726 201 17489040270615869192 12969540 114 18334282167666656559 13140716 1 18409728486991705186 13583140 156 16371270216798632364 13675066 3 17821451270027947264 13760787 5 18341892965626557108 14790565 3 18340495473431844064 15196674 1 18410574019854366694 15219456 202 18040436551641321607 15309172 13 18409169887776526075 15375358 24 18186519890889386713 15848702 151 17630893694184465631 16945 1 18338518526044974946 18186145 218 18413110537049483814 18785283 64 17678756745423046941 19784866 240 14763800607360646254 200 152 18201431463960217429 204376 136 18409450297226898331 20645477 56 18187641448837721660 20645477 70 18337668611930406558 21033648 29 18187631505672303557 21033650 10 16700925750526791920 21267235 1 18339369561103751350 22182313 1 18198646473637006926 231179 274 17968090906593954950 23184049 59 18408327670011067853 23402539 116 18130783443085397333 23402655 69 18201997733285055284 23493267 7 17386283190774866449 23559900 14 16516530971489632306 25147074 1 18339344366868141822 2748010 2 18339368586077772350 296302 2 18411700997486556460 335352 9 18410856556283942934 34797466 226 15123502661689580472 34934 24 18337104661750349280 350125 39 18121787393966540459 474 4 18343021086015602563 5104073 3 18336541729135177010 542803 24 17632297873664967793 602551 16 16081664360243106193 633830 44 18129953269125759487 69090 78 18411415111552273391 77492 1 17703503290963202503 9981440 41 16694384970406326089 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 376.16 10.05 2.03 0.92 0.63 0.71 0 -4.71 0 1.51 0 -1.14 -0.15 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 827.02 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.62 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.15 3 -0.57 4 -0.55 5 0.03 6 -0.01 7 0.12 8 0.05 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 3 acceptor 1 4 donor 6 4 5 6 7 8 10 rings 6 5 7 11 12 13 14 rings 6 9 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 12