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2012.11.26 109.8114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 16824465000245021899 10483366 6 18339343225044729663 11101153 10 18117845614933256692 11315621 246 18270133425619365526 11552529 35 18273216408451273505 11720765 8 17766546225825981717 12082328 90 8862937295924019754 12522641 33 18121775033752997717 12788726 201 18335123298800055411 13004483 165 18339077215791583399 13583140 156 18131626786058498856 13631057 29 18272364334258629998 14068700 675 16557335171669480871 14659021 117 18261949760082997074 14674994 50 17631437016923081535 14844126 61 18408044013702706713 14910302 57 18272076245074228753 15131766 46 14638013311282618383 15183329 4 10231763262878570752 15230672 131 17974292028555250086 15250474 111 18187633679616722210 15274700 242 17822282445068731811 15361156 5 17968393268693322412 15803439 3 17828448450943482421 15849732 13 18409738387539785715 17844677 252 18408047308270059772 17857418 61 18411135870523020042 18470217 77 18192964171764690864 18927931 339 18260839210442225194 21033648 29 18194949756773448448 21133410 171 17472359682442778754 21236236 1 18411417306512520894 23559900 14 18198332039038841473 255183 313 18269572572026878105 3027735 51 18271235033439439183 335507 130 18187380839592642508 376196 1 17103397373406300157 397830 11 18129930274762244784 4073 2 18334296449176713954 4403749 210 18201423806223452162 484985 159 18334285479466737159 5080951 261 17896017906545682068 508706 21 18333454231437980554 5104073 3 18340477903700928504 531348 171 18335419007108669314 550186 72 18338799047682098524 57527452 28 16271357647735300319 5924683 9 18411699902285642232 59755656 520 18264200323305297309 6431902 208 18337391664123850706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.41 14.03 4.26 1.41 29.36 0.27 -0.49 3.23 -0.32 -7.85 1.63 -2.02 0.03 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.197 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 43 127 13 27 10 133 12 49 60 106 112 17 54 104 7 69 20 82 62 99 136 37 129 56 34 4 9 86 93 78 81 92 16 58 107 89 132 47 14 51 19 116 125 141 50 30 138 109 90 135 103 84 44 73 40 128 77 48 55 123 63 23 140 18 85 21 97 68 142 15 57 100 70 119 118 42 121 124 83 41 25 46 134 38 117 11 115 111 72 29 2 130 6 91 74 101 75 28 26 67 102 113 98 33 8 87 35 122 71 94 80 53 139 31 22 24 66 88 64 45 65 120 126 137 61 131 96 52 105 108 39 114 36 95 79 59 76 110 3 1 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.84 20 0.31 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.55 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 6 0.1 7 0.09 8 -0.14 9 0.37 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 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 18 20 24 26 27 28 rings 6 4 14 18 19 20 23 rings 6 6 7 10 12 13 17 rings 6 8 15 16 21 22 25 rings 28 0 0 0 0 0 0 0 1 2