69736094 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 39 40 41 42 43 44 45 46 47 48 16 8 7 7 7 6 6 6 6 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 19 20 13 7 11 12 10 13 38 25 47 48 7 8 9 26 27 28 10 29 30 11 31 32 12 33 34 35 36 37 14 15 16 17 39 18 40 19 41 19 42 21 22 23 43 24 44 25 45 25 46 1 1 2 1 1 1 1 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 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 6 7 8 9 26 1 1 10 4 12 8 33 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 39 40 41 42 43 44 45 46 47 48 4.2323 -2.4244 -5.4052 -2.3058 6.0301 -5.5296 -5.4555 -4.16 -6.5903 -3.7153 -6.4653 -4.0704 -1.7733 -0.3004 0.3973 0.3847 1.7803 1.7677 2.4654 4.7718 4.481 5.4803 4.8989 5.8981 5.6076 -5.8332 -4.5941 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77.1816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17530972388202324015 10074138 170 17096094713453347243 10454371 7 18200875179838634247 10638233 991 18130787828595185577 11089746 13 18340485552199633062 11991303 11 16917343770872624983 12422481 6 17095236999667197022 12596602 18 18341333293403173611 12633257 1 15213314027147624395 12821665 9 18270955864865220407 13551218 46 8070023372196991281 13878862 14 18264471937189603086 13885169 86 18335987574716134084 13955234 65 18116430336998863378 14020679 6 17168430470863349880 14168556 18 18263085573661186203 14211702 104 9078527340548407885 14216079 64 9367344834565780045 14251751 18 8430323432751178746 14251764 30 9943807793960310264 14347332 77 9367351431087323267 14528608 73 17775562039851448094 14565420 104 18113334193716473882 14739800 52 18261665991662400050 14840074 17 18131348605279792501 14848178 5 8862947169289000130 14848178 96 18413107269138475882 14951699 99 18113908186341782932 15183329 4 16272210786109381385 15510800 12 8141822577187778152 15519825 34 15936979677037254025 16760501 71 18335424581833723125 18335252 114 18272369729565495326 193927 3 10015862093637100318 20058555 10 18410293614266756817 20554085 129 16515676716228419473 20567600 234 17967534579659452295 20691028 202 18269275673537959041 20715895 44 18412824716473257024 21315763 87 11458425765101627068 21315764 119 14333136247324067233 21315764 268 18262796251071785220 21344244 181 11599718501959294581 21475661 188 18339076099089394020 21641784 216 15913334550390364675 22061861 79 10735870669068329377 22849339 104 15123210183391494333 23522609 53 17203063897890847507 23536364 44 12031515337334257603 23559900 14 18341333289188191450 23569914 2 17172600819668004645 249057 3 18129944477945727942 25122255 55 10087638204350664275 270888 7 18339358690910816344 2748736 6 18410567396840872448 2838139 119 18343015571372598588 2916195 48 18335138666166647007 312425 54 12757156766294748021 33382 64 10737287939799450734 3472631 163 18342740723741727750 34797466 226 17989212516695741007 3882209 13 17029682141251948227 44317340 157 18202003222301265046 465052 167 8502370044821403506 5104073 3 18113333133250071874 543368 44 18343300358476015101 57091435 61 18410571773691764768 59682541 35 18187659020392669539 59682541 52 16988291897922734188 6697151 62 17248613210965373211 6898599 12 18058727043170145831 7918774 8 10663815303965492853 7970288 3 9222929475236062369 9658208 31 17968675868799133386 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.53 19.28 3.22 1.27 8.44 0.59 0.03 16.67 0.23 -4.1 -0.66 0.15 0.22 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.382 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 16 5 20 6 2 4 13 19 18 15 9 10 17 3 8 14 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 3 -0.81 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.9 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 3 6 7 8 9 10 11 12 rings 25 2 2 0 0 0 0 0 1 2