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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 1 1 14 13 17 18 46 1 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 22 27 59 1 1 27 4 23 32 63 1 1 19 16 54 22 23 28 1 1 32 27 69 34 39 73 1 1 38 35 41 39 77 34 2 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 84 85 -0.2134 0.6256 5.6141 4.1583 -2.4061 -5.1639 -1.1442 6.0167 -5.3982 -1.2928 7.7178 -0.4029 -1.9045 -2.3781 0.579 2.0439 -3.7544 -2.4888 2.6668 -3.7407 2.1893 3.5406 4.2197 -4.4948 -2.8404 -0.63 3.5925 3.9581 -2.4532 -4.3683 -3.2073 3.8447 -5.6774 2.9704 -0.6804 6.4077 3.2896 0.725 1.5646 -6.3082 1.0132 -5.7897 -0.1992 -2.1504 -2.5011 -1.6454 0.1649 2.6467 -4.094 -4.491 -3.2429 -2.7776 -1.5398 2.429 1.6588 1.801 3.2443 1.1045 4.1299 -0.3184 -0.1471 -1.716 2.5218 4.993 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0.5787 -0.8065 -0.5017 0.1382 -2.0281 0.6706 0.2364 -0.8435 -2.7345 0.7066 0.3504 -2.3319 1.4432 -3.1767 0.2223 0.5206 -0.2001 2.319 1.6064 1.7268 2.8642 1.486 2.7033 3.9695 3.1292 -1.0734 -0.8899 0.669 -0.1421 3.1151 -1.6469 -3.0236 -1.9573 -2.0961 -1.0834 1.9636 2.5286 2.0796 -0.0578 -1.2248 0.4813 1.7194 -2.3201 -2.6249 1.4047 -3.7148 -2.1536 -2.8938 -0.2336 -1.8469 2.4061 0.8662 1.6383 -0.7617 0.0295 -3.3616 -3.6937 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5A83100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.2546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18188475888011198653 11513181 2 17838622158630939398 12645989 146 18202006504046656758 13122387 1 18336839584621502944 1361 2 18196639899518237713 14068700 675 18060418036667385465 20764821 26 18337400447263016272 20775438 99 17766536316439741407 3298306 158 18335135427740466753 3493558 16 18115605733584758386 354706 35 18116994588041889076 4403749 210 16541281390759754081 44344687 77 18193830673760264143 45266715 3 18052524766955515157 463206 1 18337123301608416200 46939830 39 17095820849458884980 6086070 43 18187640345205778194 6608658 132 18340484474009763695 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 13.99 6.67 2.69 3.79 4.65 -0.4 -6.31 -9.85 1.72 1.29 -2.87 -1.43 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 8 3 9 7 6 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 3 0 0 1 824