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1.5843 -0.0667 -1.3389 1.5348 0.3289 -1.4125 -0.2269 -0.0458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0272AA0600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.022 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186804669291962729 10162869 55 17894347805246040359 10693767 8 11671524270071416076 10939801 23 18040722484731679124 11991303 11 15912481467349470004 12107183 9 18267295444543492362 12236239 1 18262231222792438722 12422481 6 17749098977083252886 12633257 1 16371014030594674562 12838862 33 18338503184764951349 13782708 43 13912323507715062753 14216079 64 10881404223287126649 14251764 30 11891333157684000661 14294032 229 18130790118282993599 14394314 77 18261392281929252565 14950920 106 15864362384320406953 15238133 3 18335146440126115812 15475509 8 18115040632375020406 1577012 14 18409162220859203482 15840311 113 18336544923894564202 17134984 74 13470678235664460077 17980427 23 18409444829844060702 20511986 3 18335406985152030467 20554085 129 18059568066775861531 20642791 268 18115864282453136052 20721686 146 18343022242322616036 21033648 29 18337379548210324808 21298829 104 18409448068645520909 21521239 73 11743843577793228164 21774942 28 17560806468165287488 249057 25 17895758533950783295 25269216 80 16987981896301004957 2748736 6 18342173328608067753 2838139 119 17989201586035328520 3472631 163 18131069341925817729 4098825 35 14189303608678558723 4112364 45 17968385627619663197 44880168 125 12035730946445858665 5028188 123 18264777731146668252 5104073 3 17096653299708919248 5385378 56 18260546675888168202 54039377 194 9151178666643928648 5470011 282 12463277133558658777 59682541 52 16630251316499542918 6327066 14 18343019991168317623 6328613 192 18189899889303920628 7970288 3 8142080953318765417 9981440 41 18410580612708989451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.21 20.91 2.89 1.76 21.19 1.21 -0.8 -19.56 4.93 1.75 0.18 -1.72 -0.54 -1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.92 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 43 24 48 65 3 41 25 60 50 15 28 59 52 72 40 17 46 11 7 75 61 64 74 26 51 37 33 19 53 22 58 23 76 6 29 56 47 13 73 35 36 20 69 63 55 62 34 27 68 66 12 21 10 44 16 67 18 70 57 54 30 39 32 4 42 45 71 9 49 31 14 8 38 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.66 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.46 19 -0.23 2 -0.56 20 0.3 21 0.3 22 0.3 23 0.3 24 0.1 25 0.63 26 0.63 27 1.03 28 0.78 29 0.28 3 -0.43 4 -0.57 49 0.37 5 -0.57 6 -0.9 7 -0.9 8 -0.57 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 17 18 hydrophobe 3 6 7 27 anion 5 1 14 15 19 24 rings 6 2 12 13 14 15 16 rings 6 9 10 20 21 22 23 rings 30 0 0 0 0 0 0 0 1 4