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60 61 4.5553 2.5095 3.407 3.9774 2.4829 2.6061 -3.5306 -6.4311 5.9269 4.7688 2.1216 4.1161 4.2175 2.0252 -3.7398 -6.1903 -2.9935 -2.0124 -4.1964 -3.8183 -3.4409 -0.6182 -2.3278 -4.2086 -5.7084 0.3275 -0.2753 1.959 -1.7095 -1.5686 0.4271 1.616 1.0132 3.3356 -0.3321 -0.1912 1.9001 -2.4784 -1.9409 -2.3867 -3.7484 -4.3057 -4.2102 -3.7328 -4.7643 -4.8972 -3.9021 0.0719 -0.9938 -2.2884 -2.0391 2.3434 1.269 0.1372 0.3881 -5.5829 -7.1842 6.747 5.3805 4.678 2.3247 2.7921 -4.3757 0.716 1.1094 -2.0225 -2.5518 2.1894 -0.1838 1.9355 3.7866 -5.3088 -4.2386 3.4754 -4.8801 0.3587 -0.6453 2.4656 3.5736 -0.5711 -2.0186 1.6819 3.0716 -2.2172 3.032 -0.4257 3.0213 2.6569 2.142 -2.0544 -2.5629 -2.5831 2.5566 2.1921 1.6421 -2.2373 -2.746 -2.7756 1.7773 4.3219 4.1312 -0.281 -2.3336 -2.6968 0.0534 3.7291 2.2317 3.5635 3.3391 2.7 -1.7903 -2.6906 2.5238 1.8759 -2.1099 -3.0164 -0.8665 -0.5927 2.3632 4.5474 -5.0049 -6.2676 0.8111 -0.6209 1.2318 -0.8316 -1.1385 0.9691 1.0715 -0.2034 0.8373 -0.4461 0.6416 -0.4948 2.1032 -1.9481 -0.3364 2.0338 -1.2794 -0.8497 0.6695 0.3354 -0.0445 -0.5657 0.2039 -2.0172 0.7603 -1.5898 0.7212 -0.0401 -1.0358 1.3218 -0.0397 -1.3271 0.9841 0.2404 -1.1577 1.2001 -0.1695 -1.9631 -1.6512 0.0188 1.6285 -0.5978 1.1049 -1.3054 -1.3805 -2.3084 -2.9238 -2.5972 1.5341 -1.9166 2.2931 -2.1338 1.9918 -2.1295 2.0788 2.8163 2.2304 1.1638 -0.3507 -0.738 0.603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03919EEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.1523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16959006186030302021 10939801 23 17972881646656545264 1100329 8 17834401116238015629 11513181 2 18272079449183382095 12156800 1 11317386765404117813 12422481 6 18191840419593755664 12522641 33 18116412784327355149 13122387 1 18337108947816591301 13402501 40 18338801225039814337 14114211 80 18125178266014116017 14647877 51 18266456512543487870 15264996 44 18272095950716849638 15274700 242 17680681999500971712 15297060 5 18127139782084612072 15320294 125 17897141719720774576 15444296 8 15792555474696408175 15968369 26 18192413192116595324 16110190 28 17974571600233538697 16112460 7 18125735714252575729 20764821 26 18190459359901146557 21344244 246 18339350977487358255 22113638 7 17688867961598864031 229767 44 18121774191290073632 238918 7 18341046419457256700 4403749 210 18193533775060400584 5171179 24 18267023856190541287 5265222 85 18192720166061486764 5385378 56 18341907311218350251 9961470 85 18194398892968754801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.13 11.11 7.74 1.62 4.95 6.07 -0.04 -4.74 3.4 -7.82 -1.85 0.27 -0.35 3.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1412.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 65 15 70 5 62 35 155 40 98 140 76 58 32 174 117 167 166 33 173 175 133 171 66 13 165 6 47 156 55 57 153 152 91 189 77 71 67 159 75 105 2 108 73 106 20 125 88 126 61 21 37 183 182 84 113 82 186 95 132 109 138 137 118 83 172 90 51 141 164 12 23 131 52 19 128 184 24 96 54 176 111 3 94 148 169 151 64 146 163 120 79 104 42 39 34 74 110 185 22 59 178 44 4 123 8 129 38 46 100 85 69 177 78 68 180 112 26 161 158 124 36 188 142 60 92 7 122 17 149 27 18 170 116 10 135 144 45 89 107 63 160 72 53 134 154 14 11 139 181 143 168 28 86 162 179 49 150 48 101 145 130 99 136 93 56 97 31 187 9 30 127 114 25 29 87 50 16 121 157 43 103 147 41 80 119 102 81 115 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 1.24 10 -0.77 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 -0.73 16 -0.8 17 0.06 18 0.14 19 0.36 2 1.24 20 0.14 21 0.57 22 -0.14 23 -0.14 25 0.57 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.82 35 -0.15 36 -0.15 37 0.82 4 -0.34 44 0.37 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.37 58 0.5 59 0.5 6 -0.34 60 0.5 61 0.5 7 -0.57 8 -0.57 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 24 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 9 10 13 anion 4 2 11 12 14 anion 6 22 26 27 28 32 33 rings 6 23 29 30 31 35 36 rings 37 2 1 1 0 0 0 0 1 6