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5.9364 5.1848 6.3195 3.8677 4.1467 1.9607 3.9895 1.179 -0.215 4.7848 3.0477 4.6384 2.9011 -0.5699 3.6963 -2.366 -3.6584 -3.7449 -4.8208 -4.9937 -6.0696 -6.1562 -3.8308 -8.5193 3.8834 6.5028 6.0018 4.6164 5.5143 6.1476 7.3276 3.1096 4.5809 5.1925 3.8899 1.0798 1.7127 5.53 2.4239 5.2592 2.1685 0.0582 3.5827 -2.8139 -4.8231 -6.9295 -3.2463 -3.2598 -4.0766 -9.4075 -8.5579 -8.5739 2.8931 0.2206 -2.3435 -0.8845 0.381 1.0622 2.2366 2.1011 2.9893 3.3612 0.925 -0.4909 0.6728 -1.934 1.5972 1.8962 -2.4784 -2.7302 -3.819 -4.0707 2.9439 -4.6151 1.4918 0.8754 -0.4516 1.6074 -1.0467 1.0123 -0.3147 -3.0209 -0.0671 2.9074 1.2165 2.2019 3.8306 2.3511 4.2992 3.3701 1.0908 0.2135 -0.1877 -0.3722 1.116 2.5433 -1.8749 -2.3229 -4.2437 -4.6909 3.7127 -5.6591 -0.9818 2.6502 1.642 -3.1137 -2.5605 -4.0381 -0.68 0.2373 0.7867 -1.2941 -1.6227 0.8863 0.4037 -0.2087 0.2231 0.6284 0.0213 1.8023 0.8249 1.006 -0.9907 -0.5976 -0.6071 0.3241 -0.1704 0.4011 -1.259 0.7576 -0.9024 -0.9938 0.106 -0.3096 -0.1245 0.2965 -0.3667 0.4752 -0.1883 0.2328 1.1121 0.1343 0.0398 0.3355 -1.0652 2.2074 2.6309 0.2847 1.2463 1.7741 1.4338 -0.9041 -2.0511 1.3037 0.451 0.9117 -2.0497 1.541 -1.4106 -1.4211 0.3831 0.4676 -0.6694 -0.3895 0.1903 1.9256 1.4345 0.3202 -0.9172 0.8183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C6E8900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.7356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18270680991638865304 10169797 241 18340218427252185286 10835480 77 18411975850152048981 11070050 100 17773861160484342016 11135926 11 18339909511465053204 11443803 9 17459768106648467772 117089 54 17766848221366506342 11719270 70 18338236084864348020 11828422 8 12397453822602174214 11963148 33 18335977683543672818 12730499 353 18342737438582544800 13073987 5 18341897368554228097 13533116 47 18411702045569320466 14461889 52 18338230570062952424 14565420 104 18058721542060838080 14725015 67 18189895318641501459 14747282 140 15093960515181712086 14910302 57 18040996198643671005 15419008 42 18043790044626230461 16990366 60 18120650224636291058 17492 89 18266175024776898964 17909252 39 18337677404071346634 18393751 57 18195230338787397328 19315958 150 18411140256017068769 19958102 18 18115020789325023077 21049683 271 18337676292550321900 21130935 74 18412267216838531091 21703447 108 18263354807526753304 22899556 10 18051679243452584408 23559900 14 18189896418622381012 23572383 38 18261114092755049595 24771750 20 17535483835068326565 3178227 256 18342167866179397744 32027 91 18120085087599243767 3383291 50 17968946417948268739 4073 2 18338802320251167833 4461854 278 17906186387869857650 50009960 94 17897987063500205874 5104073 3 18200877266617993505 613672 6 17749399199487163625 6703917 75 18267878353658473492 7399639 24 18410002252766077932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.24 19.68 5.57 1.2 25.56 4.73 -0.04 1.32 4.87 -10.27 0.39 -0.91 -0.19 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1301.335 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 159 95 208 168 115 49 125 181 186 212 92 149 47 13 121 127 3 195 117 55 189 204 179 69 197 108 114 129 7 86 81 188 143 185 163 198 103 65 68 120 184 175 80 180 156 36 38 190 154 194 59 140 172 138 94 46 54 22 109 5 141 112 118 133 20 183 119 29 77 170 74 26 130 28 158 157 43 66 139 61 85 76 39 24 14 110 67 57 173 199 153 131 205 64 107 147 78 211 27 135 144 16 201 21 56 50 8 6 123 161 84 105 32 31 142 167 191 164 17 82 97 132 11 96 71 93 193 136 75 187 40 160 174 34 30 155 91 151 146 35 134 178 196 101 25 169 177 62 145 99 148 122 88 33 202 111 10 23 126 44 79 83 100 42 58 171 18 37 2 137 166 210 207 15 128 200 90 104 152 48 182 9 106 113 162 52 192 63 19 89 73 51 70 45 98 12 60 87 4 206 72 116 203 102 176 41 53 150 209 124 165 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.08 11 0.3 12 0.44 13 0.57 14 -0.14 15 0.24 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.11 22 -0.15 23 0.33 24 0.05 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 7 8 9 10 rings 5 1 6 16 21 23 rings 6 14 17 18 19 20 22 rings 6 24 25 26 27 28 29 rings 31 0 0 0 0 0 0 0 1 1