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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 25 5 23 26 27 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 -2.1311 -2.2602 -1.5724 -2.3164 -2.5075 4.575 -3.8943 5.2101 1.3707 4.7696 -3.8349 4.0783 2.834 3.8129 1.5703 2.512 6.4156 4.8882 4.4956 0.1301 7.6212 6.0436 -1.0724 7.3403 -2.3927 -3.6202 -2.3568 -2.6975 -3.9366 5.2884 4.5582 -2.2716 -2.4113 -3.9813 -2.2408 -2.3805 -4.2476 -2.2954 -3.2242 -5.5801 -3.5334 -5.8891 -4.8659 2.8955 2.5859 4.6057 3.7026 1.6346 0.7312 2.3509 2.5954 6.3059 6.7 4.6741 4.0557 0.1596 0.049 7.8748 8.495 6.1841 5.8007 -1.105 -0.953 8.1733 7.2605 -3.526 -4.5337 -1.8028 -2.8162 -4.8302 -4.0632 6.3318 4.7162 5.2907 3.8425 4.159 5.5135 -2.232 -2.4765 -2.4231 -6.3873 -6.9266 -5.1257 5.715 7.5405 -3.2062 -6.2319 1.1514 0.5983 -1.1533 -0.7055 0.9161 -1.6979 -0.4748 -0.2256 -1.069 1.2524 -0.4816 1.7511 0.0813 -0.6647 -0.3964 1.4414 -0.4395 -1.2096 0.9413 -0.4615 1.4987 0.9383 3.032 -0.2357 -0.7599 -2.7198 -2.1325 3.6359 3.8189 -1.4004 5.0266 5.2094 -2.7988 5.8133 -3.72 -3.1948 -5.0374 -4.512 -5.4334 -2.1081 -1.1022 1.9177 1.4554 -0.5685 -1.1081 2.7805 1.7996 1.1371 0.0441 0.3369 -1.3171 2.535 1.1911 -1.4517 0.1911 -2.2768 -1.1292 -0.1507 1.2116 -0.9338 0.5668 1.0852 1.4584 -0.8019 -0.338 -0.2381 -1.8242 -2.489 -2.8738 -3.686 -2.9595 -1.3121 -2.4592 3.03 3.3906 5.8077 -2.4869 -4.8201 -6.4556 -2.6336 0.0361 -0.6331 0.1449 1.8185 2.3152 -2.2688 -0.6419 0.0807 2.0112 -0.0338 0.1505 -0.1541 -0.1622 0.4855 0.4779 -0.3456 -2.0753 1.5893 0.6506 -1.1299 -2.916 -0.1459 -2.628 0.4216 -0.3389 0.3072 2.0986 1.3967 1.1055 3.386 -0.9474 1.4578 -1.0671 -1.0514 1.3537 -0.7079 0.0993 -0.4846 -0.592 -0.1458 -0.2532 -0.0301 0.1755 -1.2179 0.1997 -1.2308 1.5783 0.1682 0.1324 1.5697 -0.6176 0.7111 -2.4569 -2.3431 0.5895 1.7157 -0.791 -0.9294 -2.7007 -3.982 -0.1296 -1.2033 -3.16 -3.0013 -1.4201 -0.0213 1.8215 3.182 1.7588 1.6021 0.8737 0.1943 1.6239 3.3919 3.9888 3.8062 -1.8491 2.4532 2.2605 -0.7627 -0.1629 0.2332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B296B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.6441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17908432346643765881 10319688 45 18411419540090680665 10622 236 18041823044178410306 10974685 15 18269570363701804478 11059845 2 17977079290320283106 11136131 41 16678918243443898499 11227688 84 17829071022857549584 11315621 246 18340778099754617814 11607047 191 16340083528035137779 11763715 3 18263938785387524029 12106331 60 18342449370445841886 12342043 65 17775294889012831550 131258 43 18125172773168391164 13690498 29 18338249184324638316 13782708 43 17775291547876883414 14068700 675 18260824951092722317 14394314 77 18338791338499651787 15001296 14 18412542141531393890 15064981 113 18049708629729109604 15400415 2 17835240047921456424 15419008 47 17917438682578542170 15439362 3 16898199843373048953 15484559 13 14066526401876090404 15684973 49 18263933150305522048 15968369 26 17769649803264504198 21716022 299 17975710698669782861 21796203 349 17757874299928870267 32027 91 17977931717075342631 4435113 14 17631196124892611774 508706 21 18273216361386182814 6058803 2 17896873266990070810 613672 6 18127390449382077839 6697151 62 17981299473872376879 6700243 42 17912963592970470372 9961470 85 17693636140129638130 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 854.87 16.3 10.63 2.38 29.66 10.59 0.12 -15.79 -5.19 -24.17 -1.6 3.73 0.21 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1786.66 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 9 86 208 46 217 7 134 53 199 211 58 116 161 44 171 133 70 100 136 23 138 148 195 169 174 212 21 192 203 81 215 219 87 98 149 80 163 128 63 50 170 167 34 183 153 218 56 216 125 210 139 198 111 166 96 131 105 205 129 28 94 90 196 182 186 71 55 179 84 150 42 172 178 101 164 173 68 175 159 113 83 142 187 85 124 57 209 109 36 45 213 132 14 48 184 13 59 214 120 141 118 54 15 176 201 190 82 26 197 180 191 140 41 202 66 144 97 112 103 79 162 151 69 114 31 126 64 78 10 106 119 158 165 130 104 2 108 207 6 123 156 135 5 39 206 200 189 95 127 193 188 51 22 30 17 32 194 107 60 154 160 117 29 47 143 72 122 16 74 102 91 155 89 52 121 92 137 152 43 49 67 8 76 115 88 147 73 177 99 61 145 38 77 3 204 19 27 20 40 157 93 18 62 24 37 185 25 110 35 11 65 168 146 4 12 181 75 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 -0.66 11 -0.66 12 0.33 15 0.27 16 0.27 17 0.27 18 0.27 19 0.57 2 -0.18 20 0.27 25 0.42 26 0.3 27 -0.14 28 0.28 29 0.3 3 -0.18 30 0.3 31 0.3 32 -0.15 33 -0.15 34 0.54 35 0.18 36 -0.15 37 0.09 38 0.18 39 0.18 4 -0.18 40 -0.15 41 0.18 42 -0.15 43 -0.15 5 -0.56 6 -0.57 7 -0.57 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 27 32 33 35 36 38 rings 6 37 39 40 41 42 43 rings 6 5 11 25 26 28 29 rings 6 8 17 18 21 22 24 rings 6 9 12 13 14 15 16 rings 43 1 0 1 0 0 0 0 1 1