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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 -1.9221 1.8666 -4.414 1.547 4.8583 -1.4327 -1.0284 -1.7892 1.3458 1.8853 -3.1605 0.2484 -2.8304 -0.4467 -3.9189 0.9582 -2.2235 3.4047 -2.938 2.6018 3.5363 0.7961 -5.1514 4.4193 3.7882 -0.8651 -1.0757 0.9447 -3.6639 -0.0923 -2.9685 -2.8813 -0.3597 -0.9186 0.8861 -2.9356 -1.9122 -2.3407 -3.8936 3.0519 2.4084 3.1931 1.4558 1.3514 -0.0046 -4.9258 -5.6709 -5.8686 4.2927 5.4537 4.3099 3.0943 3.8256 4.7865 -2.2422 2.0847 -5.0216 1.038 5.4027 -1.6779 0.0124 -1.6581 -2.6858 0.9147 -0.364 1.0955 -0.3668 0.827 -0.3563 0.3416 1.7535 -0.7314 -1.44 -0.4203 -1.5747 2.07 -0.5481 1.8292 1.5819 0.4503 2.8296 0.2695 -0.2121 -1.9398 1.0687 0.1678 0.3957 0.2307 2.3232 -0.1742 -1.7942 -1.3507 -2.4248 -1.8524 1.9706 3.1196 2.2748 2.3661 2.1923 2.242 -0.003 3.5304 2.3912 3.4361 1.1959 -0.3945 0.5014 0.8097 -0.3065 -0.8992 -2.2842 -2.6893 -1.9248 -1.5917 -0.7788 -1.4463 -3.4816 0.1539 1.6738 -1.8134 0.554 -0.9561 1.4376 -0.357 -0.784 1.1426 0.4139 -0.4328 1.1249 -0.1532 -1.0293 -0.8549 0.0175 -0.2626 -0.5346 0.0545 0.8043 0.8647 1.2369 -1.1203 -0.5553 -1.066 0.5947 -1.8715 1.7713 1.3407 2.0924 0.7245 -1.9626 -1.2965 -1.9479 -0.717 0.7951 -1.3597 -0.5764 1.6099 0.8069 0.0751 1.717 2.1763 -0.599 -1.9529 -1.5544 -1.0866 -1.2565 0.2405 -1.4392 -0.7162 -1.9126 1.3682 -0.2017 1.0483 2.5879 -2.335 1.2834 -0.7251 1.7011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00534B0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.2758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.092 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410300198329958114 10646746 165 18272935985841880768 10863032 1 18200031712137212393 10906281 52 18261406545752688021 1100329 8 15167425217846037698 11132069 177 18408604747331644549 11370993 70 17917706903169677859 11578080 2 16913930822503333969 11796584 16 16515402971596678019 12011746 2 18410295800156632335 12236239 1 16988840588468746127 12403259 415 18201720634885560240 12403814 3 18131344216197157767 12553582 1 18188506717022679237 12633257 1 17967537890984506649 12788726 201 17095802114284512349 13140716 1 18051127287470552203 13224815 77 18408887304434301230 13533116 47 18263077739039497043 14115302 16 17095244743482428137 14178342 30 18339648832588341433 14223421 5 18198904712671178294 14790565 3 18266464389931039196 15196674 1 18341891848998428592 15375358 24 18408038515806918337 15848702 151 17131282259395987710 16752209 62 17603856772372529897 16945 1 18335718151675560125 17349148 13 18334013917184471695 17357779 13 18336251384639725085 1813 80 17749392554861507420 18186145 218 17775565325839058962 192875 21 18408322211566824021 19862831 5 10881397638516543025 19930381 70 17916852655580983345 200 152 17988915678937263405 20600515 1 17530975665399469391 20691752 17 17751655259786736013 20905425 154 18050003298818940142 21033648 29 17988630900561198416 21267235 1 18342465824038122231 21421861 104 17681558021951131498 22182313 1 18340481158284104780 22854114 59 18273492385938338960 23184049 59 18342452664426898334 2334 1 17762904663893026463 23402539 116 18261380174763902967 23557571 272 18263648376699106301 23559900 14 18334016107232605780 2748010 2 18267587892538339927 296302 2 16226049998230726271 3286 77 18342735200091661096 474 4 17917144009108613592 5104073 3 18342455889741603674 81228 2 18117571621277696901 9709674 26 18339365171362383691 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 8.63 2.41 1.38 0.3 0.34 -0.08 -1.12 -1.47 -0.28 0.28 -0.36 0.02 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 3 5 4 2 7 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.68 10 0.28 15 0.28 16 0.28 2 -0.68 21 0.28 3 -0.68 4 -0.68 5 -0.68 55 0.4 56 0.4 57 0.4 58 0.4 59 0.4 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 18 24 25 hydrophobe 5 9 10 18 20 21 rings 7 6 7 9 10 12 14 16 rings 8 6 7 8 11 13 15 17 19 rings 25 10 8 2 0 0 0 0 1 1