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18040725744959711069 14955137 171 13551196589306743734 15183329 4 18412269415587441038 15297060 5 18273219677427697073 15328829 1 18041268873527772040 15420108 30 17901946340584454148 15575132 122 18188492368201919869 18608769 82 18272094929057840751 19319366 153 18040713636897952835 20511986 3 18113886174180911516 21033648 29 17417517103716372074 21033650 10 18266486281383686516 21223535 225 15769504119146984241 21756936 100 17967819378872583795 21781055 127 17702383940755204955 23559900 14 18131346427467278137 23569943 247 16879323677271823538 25147074 1 18114166536771798115 3493558 16 18121225535083402092 3610482 184 18042426762187505044 3633792 109 17532067493748172663 38570 142 17968388865840036922 469060 322 16733260257274585141 474 4 17313105293029830350 5283173 99 18272656731838080776 59755656 520 17168146762461278467 6299153 45 18262514785038528138 633830 44 17604155946988407222 6700243 42 17411376442633365343 6823239 73 17988916816460441464 7808743 9 18412263926545422449 9981440 41 18336272296930830779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.39 15.13 3.03 1.6 7 0.07 -0.99 -6.41 1.06 -4.52 0.08 2.08 0.49 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.242 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 128 101 59 81 70 32 56 15 50 125 64 29 55 102 33 58 116 25 111 39 51 79 139 109 113 65 115 52 22 36 9 60 24 77 122 2 132 10 13 96 43 107 49 12 28 124 110 94 41 86 87 73 4 47 105 26 99 98 23 118 78 14 17 54 136 8 75 20 30 126 40 85 121 74 46 131 21 68 53 100 27 19 138 92 71 97 82 130 7 89 6 137 63 72 45 44 108 37 76 34 67 11 18 62 83 80 112 133 57 91 3 90 84 5 127 120 95 42 38 123 66 114 103 35 93 69 106 31 129 61 16 104 135 117 134 48 88 119 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.68 10 0.14 11 0.37 12 0.28 13 0.37 14 0.14 15 -0.29 16 0.41 17 -0.29 18 -0.15 19 0.08 2 -0.36 21 0.31 22 -0.15 23 0.47 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 16 cation 3 6 7 23 cation 6 10 14 15 17 18 19 rings 6 20 21 22 24 25 26 rings 6 5 8 9 11 12 13 rings 6 6 7 16 20 21 23 rings 29 3 2 1 0 0 0 0 1 1