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2012.11.26 105.5699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12535347900288098447 10369192 42 10231758881331479947 10411042 1 18410859849727533424 11297750 10 18335975441571134533 11331351 85 18131070424537333057 11720765 8 18338517555219251729 131258 43 18338812148001667308 13248334 5 18123471845617919240 13631057 29 18336551504755197946 13782708 43 17845934031499505422 14068700 675 18060421326596120465 14394314 77 18336837389719401185 14931854 50 17603872152867338234 15183329 4 16660355987786197279 15351339 4 17677323914162738355 15419008 47 17967527969958238831 15629462 23 18199175197407568197 15685185 35 7853557024653051686 15927050 60 17616822033193694234 16126227 98 9150872984867676910 16664035 1 18410579513328606561 19301679 30 18268999700229809606 19304144 158 11599457836684792691 21304303 172 18271257048650702457 21792965 20 18266713888701281609 23559900 14 18191868036180727353 249057 25 17631466717022632065 3004659 81 17749111093334161730 32027 91 18337673143643045835 3534868 343 18335436655619879980 437815 12 18335139804047994415 4408954 87 17053614828717827041 463206 1 18335706099940202066 508180 173 18260544520574202161 5219985 9 18342179977069592664 57816373 69 18060137648038014454 6004065 56 18339077219585572898 6086070 43 18338223913449108121 6523845 18 10735613413839846336 6697151 62 18337940286239932555 9962374 69 18197211662913543895 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 712.78 18.87 6.19 1.63 9.13 10.73 0.25 -28.82 4.28 -5 -1.21 1.26 -0.29 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1513.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 75 146 138 54 113 133 135 150 62 160 90 116 125 165 45 149 48 31 59 76 130 65 128 148 139 47 154 79 51 97 20 52 41 114 117 72 96 106 43 28 107 35 161 159 56 168 70 145 64 57 111 163 37 68 66 147 169 80 89 102 73 124 77 95 140 92 78 83 127 155 170 105 158 33 153 108 86 94 71 85 39 174 98 121 152 84 88 67 167 61 14 136 44 151 69 91 109 81 119 74 40 93 137 115 134 144 58 162 53 126 104 22 166 172 13 157 173 143 25 27 100 8 122 30 12 87 110 60 34 10 142 32 18 19 141 26 164 7 99 103 112 101 131 24 171 50 17 29 132 49 16 21 4 63 123 82 175 129 38 5 11 118 6 55 120 46 23 2 15 3 156 42 9 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 0.56 11 0.41 14 -0.14 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.81 30 -0.15 31 -0.15 32 0.54 33 0.3 34 0.3 4 -0.81 5 -0.66 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 cation 6 14 17 18 23 24 25 rings 6 15 19 20 26 27 28 rings 6 16 21 22 29 30 31 rings 6 3 4 6 7 8 9 rings 36 3 3 0 0 0 0 0 1 1