53223259 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 8 8 8 7 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 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 17 17 17 8 15 18 31 18 6 16 6 7 9 11 8 19 10 12 20 12 21 13 22 23 14 24 16 18 17 25 26 27 28 29 30 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 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 3.9523 -5.4209 -5.3834 -1.4515 0.7247 -0.6812 1.6722 3.0279 1.1329 3.4361 -1.1655 2.4885 -2.5282 -3.3531 5.2448 -2.7709 5.8553 -4.7801 1.3687 0.4093 4.4781 -0.5195 2.8055 -2.9291 5.1943 5.8775 -3.3399 5.9291 5.2263 6.8541 -6.3833 0.8977 -0.3529 1.4395 -1.0654 -0.6078 -0.2674 0.3204 -0.0077 -1.8643 -1.2641 0.8039 -2.1925 1.0736 0.2749 0.8342 -0.7727 2.2194 0.5312 1.3022 -2.6004 -1.5697 1.4223 -3.1729 1.9086 0.4944 0.152 -1.4446 2.6111 2.9167 2.2061 -0.17 -0.6988 -0.8952 0.5021 -0.6514 0.1392 0.1215 -0.2926 -0.2764 0.5871 0.1716 0.8547 0.6031 0.7905 0.0062 -0.0978 -0.689 -0.0938 -0.081 -0.65 0.9295 0.1743 1.4697 0.9466 1.3586 0.9443 -0.6762 -1.3236 -1.1137 0.4696 0.3516 -0.9464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C1F5B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.2348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18343299228635911291 11471102 20 18260267421620136590 12107183 9 17474671650494082969 12236239 1 18342737399072816134 12633257 1 15502662641190036548 12788726 201 17489312927924221425 12839892 36 13118003309824242009 13631057 29 18193554691424199995 13760787 19 18342173375631070799 13760787 5 18339638937342056175 13955234 65 18115024083270254826 14251718 22 18060419144457263181 14528608 73 18413951697983903236 14739800 52 17987782086902334536 15048467 5 18411418414519358573 15342168 16 17968106373209083796 15375358 24 16950287290818681419 17834072 33 18342454837532813111 1813 80 17905049149734786150 19784866 140 12751252380405911988 19784866 34 18408039641394415482 200 152 18411979131495695067 20279233 1 16370732504051885011 204376 136 18114466759992411666 20612939 158 18336268955741244646 20645477 70 18336264527028959006 20871999 31 17631723993093703271 21150785 3 18272642477094703613 21267235 1 18340212868857349570 21618674 25 18113902667271780410 23016692 55 8934727734058341064 23048698 100 18337111168066841563 23402539 116 18131066056386586828 23402655 69 18342175570227217374 23559900 14 16989122050191322038 29717793 49 17987515922645282958 300161 21 18408317779002020133 3472631 163 18270966846869781852 34797466 226 16558473101431305904 34934 24 18341893008708020918 3545911 37 18334580143939418454 42630746 31 18335419046148509554 4340502 62 17603310344957693987 474 4 18260552264072779356 5104073 3 18114185219979405723 542803 24 18202282485522220669 543368 44 18271806856367863273 59682541 52 17703247139467312404 67856867 119 18410284784119737386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 12.29 1.89 0.84 0.74 0.24 0.02 -7.13 -1.43 -2.24 0.3 0.32 0.02 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 747.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.8 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 16 23 13 2 15 4 18 5 9 17 22 3 7 12 19 24 6 21 14 10 25 20 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.28 16 0.16 18 0.63 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 27 0.15 3 -0.57 31 0.5 4 -0.62 6 0.31 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 18 anion 6 4 6 11 13 14 16 rings 6 5 7 8 9 10 12 rings 18 0 0 0 0 0 0 0 1 1