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11135609 127 18339923848810276468 11135926 11 14908184144988030829 11315181 36 18260548927552824187 11409948 35 16515954858738069498 11719270 70 17989485195753989798 12082328 90 18272087184935998151 12643181 29 13614233802845556629 13540713 5 17272306642671266714 13668630 136 15195278751550735101 13673619 4 13039187000514396163 13685833 64 10375872974122161458 13968360 50 17775006756658107950 14150022 121 12396567517346114711 14344974 52 18187644743868642527 14617042 71 13696168340428413374 15183329 4 18413107251452133249 15247644 1 15267348410236383196 15301273 46 13407070371337646466 15352257 5 10447927269662486661 15461852 350 18273214231620487103 155225 1 17676485030752760781 15690457 1 11743838058148336060 15716309 27 9583519815143598443 1577012 14 18261107431703592881 15979999 66 17918272073352959400 1754908 1 10809347762740685484 1754911 235 18411132537749555773 1818759 1 13038907750156385357 18335252 114 18410291428518598500 19301679 30 11819533919747395224 195137 175 18410860949265444241 19611394 137 17896896533233751003 19841028 212 10447386306222017964 2026 5 13757814572451933364 20505436 4 17821720646277887331 20721686 124 18343023260161742014 21150785 3 17704354376728338071 21267235 1 8502386521080725034 21585482 111 18042401332035266317 21792934 111 18413383251754309632 21792961 116 18130794455434616939 22224240 67 13045943520783342105 23576562 1 18268427026105913837 246663 6 13326856638530730863 249057 3 16558744650421649212 33532 11 11023833859926909828 335352 9 18341620322305296134 3383291 50 11959726092673805045 3633792 109 18412550890712039626 3711267 37 16950290593707042644 395649 100 18188207715202799251 4073 2 18186804686446289931 4093350 32 15792003459893493144 4098825 35 18338795620001829183 4325135 7 18343301470038958710 437795 83 18343023242786401129 474113 269 18338516323666138970 5385378 56 16153700995178324482 5758199 1 17385441020618123611 5937810 71 18271811164832413457 59682541 35 11386369257526530750 5969126 39 14692575390574192603 636775 8 18340764958342219423 6691757 9 15357704106853726761 67123 10 18408322203193089271 9953998 17 10953457428079188309 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.67 31.63 2.05 0.9 6.25 0.84 -0.03 10.51 11.36 1.41 -0.03 0.39 -0.01 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.917 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 92 81 61 51 102 140 45 116 19 82 110 66 137 47 57 13 93 58 29 111 69 99 128 42 88 44 117 77 141 123 70 28 71 9 59 68 46 100 75 91 49 83 132 50 98 127 23 120 3 33 22 113 5 97 26 25 32 94 24 122 15 101 107 119 130 133 126 10 114 85 52 118 40 7 103 72 129 18 67 95 34 131 76 2 14 96 4 37 73 31 60 63 139 121 30 74 106 89 112 11 20 21 105 108 90 142 12 80 115 36 53 62 16 38 27 109 84 136 87 8 41 17 65 138 86 6 64 56 35 104 135 39 78 124 54 134 55 125 79 48 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.23 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 -0.15 2 -0.08 20 -0.15 21 0.12 22 0.57 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 0.05 8 0.33 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 5 8 9 10 rings 6 21 23 24 25 26 27 rings 6 7 11 12 13 14 15 rings 6 9 10 16 17 19 20 rings 27 0 0 0 0 0 0 0 1 2