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10737292368475046732 11211813 74 9007056864202333422 11408170 108 18411422804466565107 11607047 74 18263365945100632444 11672396 167 18339078186327871106 117089 54 18267592312951620410 12082328 90 18408035205173682349 12089408 11 18272936020845294985 12133447 93 16878214282776229101 12539765 74 11674872277881264761 12559415 141 18263094343921529899 12728208 25 18341615936220781403 13553644 42 18188200988550400747 13782708 43 18188494558914236996 13811026 1 18334857212137154641 14118638 360 18343027684067415024 14202775 3 18261115232008605763 14359421 15 17894909573240151890 14617042 71 9223229659122066731 150020 25 17967814942097565883 15065858 18 18334008411495184861 15152005 1 18052259489176963974 15198563 99 16660637415423641797 15328684 2 17131564846980147186 15392192 104 16558756745218646428 15510794 2 18113615698599368152 15604295 49 10303824164316448715 16067689 302 18413110558503617671 1754911 235 11530485523507581827 19301679 30 18059864917461639916 19315958 150 18336827602058437492 19841028 212 18409164407329769458 20165401 70 18342736313021525822 2026 5 18338515240247768319 20771845 140 16558753408224054348 20982279 24 18041294222841757419 21102433 48 18201716306835776487 212700 22 18335134297858450723 21362267 313 17917157113259977937 21895431 317 18201436957050193255 22899556 105 17896878760453890890 23576562 1 14563397149450188935 249057 3 16371005261068138381 25269216 80 13984960553767361769 2835820 83 18339644430664062046 2851757 41 18339647741820135758 3383291 50 18411417276738640922 3711267 37 10737276914813866767 406291 66 18340486665070598062 4167350 143 16845281727090719063 4461854 278 17774717577333209214 44880568 143 17385720262592376812 474113 269 18411135809828715653 5718773 13 18338234852667176152 6081469 158 18114178649133077413 9937071 3 18408321107775871643 9962374 69 18342729733410715790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.93 39.69 3.99 1.09 40.16 2.36 0.14 36.82 0.52 -13.09 -0.05 1.45 0.35 1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1570.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 38 33 15 29 39 10 23 6 21 43 34 45 44 4 22 32 36 25 26 19 40 9 2 13 16 18 28 37 30 5 46 7 41 20 27 35 42 1 17 11 12 31 14 24 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.36 10 0.37 11 0.27 12 0.27 13 0.1 14 0.27 15 0.08 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.28 22 0.09 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.02 30 -0.15 31 -0.15 32 0.05 33 -0.15 34 0.14 35 0.46 36 0.3 37 0.18 4 -0.84 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 7 -0.57 8 -0.41 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 cation 1 6 donor 3 7 8 35 cation 5 3 7 8 35 36 rings 6 13 15 16 17 18 19 rings 6 22 24 26 27 28 29 rings 6 23 25 30 31 32 33 rings 6 4 5 9 10 11 12 rings 37 0 0 0 0 0 0 0 1 2