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17313935316897936082 12403259 118 17703799124263620833 12422481 6 17559672833138440846 12507557 5 18273498975019772009 12553582 1 18272356569621968622 12596602 18 18202281420244140770 12633257 1 18342188794985591715 12644460 14 18338514274043351728 12788726 201 18341335483942119592 13103583 49 18412271605804425963 13140716 1 18129658750106407119 13257819 101 12679460854933046408 13540713 5 17700682128145421925 13583140 156 18335127701162730439 13675066 3 16917353640485638127 13955234 65 18043817695831467980 14022347 108 18271823297876803478 14251764 30 17822009787665075978 14341114 176 18340777043340225785 14576447 43 12468637287478467801 14739800 52 16484989509125506864 14787075 74 18186805785677699202 14790565 3 18200882876198677092 14950920 106 18197235813577888835 14955137 171 18130519586333631828 15042514 8 18125157126781580328 15163728 17 12966848021598728792 15209289 33 18259705614238883475 15209294 21 16774075142182980663 15475509 35 18113617919113493010 15475509 8 17488210182566236636 15527383 91 18410860975357118109 15685185 35 17610360599101681396 15842332 3 17415264307117125949 1601671 61 17917720101778148220 17870717 6 14851605479967358339 17980427 23 16558454383615787352 1813 80 18187094931312858012 18785283 64 18266744769131621492 200 152 12251897109835028095 20028762 73 17916862560024118191 20681677 274 18266742561929277387 20739085 24 18343308088895454008 21029758 27 18411416207138459220 21267235 1 18410858721148030406 21637258 2 17095234817976693514 22182313 1 17701543892096021732 22393880 68 12468640581675984419 22950370 63 18408886222324121010 23379529 103 14708934006203113289 23402655 69 10665213870303716615 23559900 14 17168139083492211413 25147074 1 17772461537204328957 2838139 119 12463570651502705210 2916195 48 14117795817261691923 314194 84 18334852831487245354 3286 77 18337113466349020597 33382 64 17386008325868791218 3472631 163 13542464242109560251 34797466 226 15719399463809566206 465052 167 18409454695495033534 5104073 3 18128548231332169731 7495541 125 18260267486076262284 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.86 12.57 2.62 1.45 0.3 1.44 -0.14 -7.44 -5.41 -2.26 -1.16 0.66 -0.4 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.878 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 15 49 59 72 67 73 23 74 11 37 71 60 22 46 51 38 70 9 53 66 56 21 28 29 69 64 32 63 61 50 26 43 65 16 34 68 24 47 12 39 52 20 54 14 8 35 31 44 45 7 30 33 48 19 62 25 6 17 57 55 42 5 41 13 27 40 58 2 4 3 10 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.87 10 0.23 11 0.11 13 0.4 15 -0.14 16 0.48 17 -0.15 18 -0.15 19 0.14 2 0.31 20 -0.15 21 -0.15 22 -0.15 26 0.4 3 -0.62 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.23 6 -0.42 7 0.37 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 1 donor 1 14 hydrophobe 3 2 4 11 cation 3 3 4 16 cation 5 2 5 6 10 11 rings 6 15 17 18 20 21 22 rings 6 3 4 9 10 11 16 rings 22 1 0 1 0 0 0 0 1 9