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3.0243 3.0894 1.4085 2.0938 5.2634 4.5617 3.5562 3.5804 0.5868 0.6607 6.0177 6.7215 5.9231 5.5342 7.1852 -0.086 -4.2672 -0.5577 -2.5631 -1.8302 -3.9205 -0.7199 -2.7203 5.716 -0.1334 -0.1271 0.0434 0.2053 -1.6918 0.586 -0.0867 0.0021 -0.6715 0.4337 -0.5155 -0.4068 -0.3806 -0.5658 -2.5308 -2.0306 1.631 -3.9171 -2.898 2.2317 2.3918 -4.7866 -4.2767 3.6153 3.7755 4.3873 0.4922 1.6578 -0.6702 0.9457 0.5933 -1.0266 -1.7441 -0.57 0.3323 1.4951 -1.5676 0.0382 0.6348 -1.0893 -0.5944 -4.329 -2.5209 1.6381 1.9235 -5.8605 -4.953 4.0919 4.3768 0.4128 0.8639 -1.0391 0.1837 -0.1901 -0.8394 -1.6946 0.4199 -1.2753 0.8382 -1.437 0.5824 -0.7745 2.0799 0.3154 -0.3334 0.218 -0.0339 -0.4054 0.6936 1.1066 -1.0256 0.0672 0.6154 1.2579 -0.8742 0.2676 -2.7833 -1.4553 0.9428 0.7885 -1.7514 -1.6502 0.6028 1.9272 -2.5203 -1.1887 0.287 0.0784 2.4307 2.6557 2.3181 -0.8353 1.1284 1.8826 -1.9185 0.0058 0.9834 2.1464 -1.6454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F210500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.2096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18411703175346134681 10319688 77 17767937072948107686 10930396 42 18124564670054397488 1100329 8 18124054553026537411 11036077 51 18266735779743653586 11049842 53 17903661600351037790 11056379 131 18410586080407221454 11552529 35 18335127701257584634 11578080 2 17537697164948475461 12107183 9 17901937549202618122 12160290 23 18202014195836808749 12342043 65 17487089780359945254 12523318 42 18410000036451429984 12788726 201 18261688068105751714 13004483 165 18263367047788011815 13009979 54 18188494695957798598 13140716 1 18267590280445243015 133893 2 17049346957842177007 13540713 5 16978452643366252535 13583140 156 17917414433762491954 138480 1 16392122085562778637 13955234 65 17114392442354946081 13965767 371 17611190351826793660 14178342 30 18408601444945373510 14844126 61 18335414686097360802 15042514 8 18337962280382742903 15131766 46 15482095207098870146 15439362 3 17184187237009765692 15475509 35 16814069053179470187 15842332 3 17822870740135544676 15878777 1 17829365644839930340 16728300 4 17605827028215702563 17780758 139 18335967745484995058 19315092 285 16738562145526035608 20600515 1 18056783094059066497 20642791 105 18333725797919884093 21120745 212 18193014800944144796 21133410 221 17412980502062369768 21304303 282 18122038958648759509 21421861 104 17330002802943693219 21650355 55 18339361980159452311 21796203 349 17469362521403883258 22956985 138 17400631023074942186 23366157 5 17255687919986582551 23522609 53 17822872866819732140 23559900 14 17691974073906652879 283562 15 18268703918948871541 3091708 16 8770183567702304511 3178227 256 18192738807168662955 350125 39 17762082963893209903 376196 1 17627783116155706844 4366758 6 17901925479411164388 4409770 3 18334566933052454927 469060 322 18268166279106162657 474 4 17474383574306151129 57124632 79 17401769622910383288 57527358 35 15864651573548660831 79837 15 18265337200842209754 84936 182 17406267729211336976 90316 7 18339371880095992823 9896288 288 18263930951504086130 9981440 41 18121497947383245073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.58 8.84 6.91 1.41 18.97 4.98 0.01 -5.99 3.26 -10.96 1.14 1.46 0.32 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1132.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 2 4 9 7 3 6 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 10 0.27 11 0.33 12 0.27 13 0.45 15 0.54 16 0.18 17 0.09 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 6 -0.63 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 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 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 13 15 16 17 rings 27 0 0 0 0 0 0 0 1 1