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2012.11.26 101.5861 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.132 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13183024012538235915 10299344 5 18413390921067538929 11135609 99 18341332283389579127 11135926 11 17240202119417402947 11386260 185 16515971466706397980 11497681 19 18334575750320016652 11621639 183 15768949944012494881 11963148 33 18262794060787144602 12013929 27 17897446314865649175 12522641 126 18041568065118751244 12539765 74 8286206075849389880 12645989 146 18333734632725933013 13008946 170 18191026909960734588 13560911 23 17203331101050339073 13782708 43 18410572907653119921 15183329 4 18040709295239994963 15320294 125 17988640848639172031 15728490 51 18412263934571108006 17324776 126 17197957976789303791 1754908 1 17632854231133818618 20028762 73 18411700976012382542 21130935 74 18411139164525579209 21267235 1 18262242115145940892 21362267 20 18272649035189284574 21585483 132 18263066843003190963 21792965 169 18271524311912213302 21987483 16 17771056392089277187 22864921 47 17988353901737086319 23389318 12 18040720290424604334 23522609 53 18124345859078893881 23569943 247 18261951826062941843 23576562 1 14418992824381830887 335352 9 18260272949955047300 335507 130 18409455786933334267 3504750 166 18412263901097950261 397830 11 17489294356685879017 4015057 19 17896609569315943225 4173938 188 18271799143413592058 44389302 135 18269832022644014010 44802255 64 14056716860265508401 45377200 153 17917723426220551190 4625314 4 18411418384792373045 4756088 132 17541932096866077418 5718773 13 18335136488074889411 5758199 1 11455892460082987797 5937810 71 10953454112090603927 6201320 221 15937789858678432130 6691757 9 16056873646435008805 68570916 9 18340493352287568921 9555976 147 17917163723499931617 96874 4 18270956968798610863 99344 41 18341333301750904739 9962374 69 18334010618929396928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 647.75 30.85 3.49 1.26 4.05 1.74 0.17 22.18 0.31 -3.57 1.06 -2.89 0.46 -4.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.469 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 75 101 81 150 106 125 38 156 87 129 142 57 21 99 105 89 133 112 100 66 157 59 151 90 115 22 28 109 34 138 140 63 16 134 136 43 60 10 3 47 52 144 62 108 6 124 76 14 103 92 19 39 71 27 131 132 121 98 80 8 146 139 13 83 30 95 153 37 58 119 120 46 97 45 56 122 155 50 147 64 107 117 94 154 4 88 70 7 145 68 137 104 5 135 33 72 40 113 20 127 141 29 12 73 116 123 36 85 24 32 86 128 78 118 23 149 51 79 35 91 49 31 130 148 61 110 15 65 152 84 2 54 42 48 44 53 26 93 67 55 11 17 82 102 69 9 41 143 114 77 18 74 96 25 126 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.12 10 -0.24 11 -0.55 12 -0.87 13 -0.55 14 -0.79 15 0.09 16 0.12 17 0.54 18 0.12 19 0.69 2 1.5 20 -0.15 21 -0.15 22 0.1 23 0.19 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.87 3 -0.08 30 -0.02 31 0.37 32 -0.15 33 -0.15 34 0.16 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.4 43 0.37 44 0.42 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 11 donor 1 12 cation 1 12 donor 1 13 donor 1 14 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 3 30 32 33 34 rings 6 10 11 15 16 17 19 rings 6 15 16 20 21 22 23 rings 6 18 24 25 26 27 28 rings 34 0 0 0 0 0 0 0 1 15