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1 2 1 1 1 2 1 2 1 1 1 1 9 10 11 14 42 1 1 10 1 9 13 43 1 1 12 6 23 24 46 1 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 -0.1824 3.5279 6.1751 -2.5839 -3.8337 2.7343 0.3309 -1.6176 1.882 0.5353 1.6958 4.0251 -0.3946 2.7055 1.3056 2.6006 0.8123 -0.4868 -0.0784 1.5595 -0.7629 1.1615 5.1071 4.3797 0.457 -1.4535 2.7124 -1.9606 1.941 -1.6596 -2.7781 -2.6563 -2.9051 3.4724 3.0877 -3.6981 -4.2214 -4.2858 -5.3326 -5.3969 -5.9203 2.4506 0.7462 0.7209 1.7015 3.9447 -0.6327 0.0735 2.7368 3.7406 2.293 -0.9525 -0.1731 4.7238 5.5216 4.6277 5.2544 3.555 -0.4389 1.3302 0.5521 -1.2754 3.0296 -2.1591 1.6577 -1.4913 -2.623 -0.8701 -3.4031 -3.8455 4.3622 3.6763 6.8367 -3.7626 -3.8813 -5.7364 -5.8539 -6.784 -1.293 2.0772 -1.2358 -1.5409 -3.0437 -0.0251 2.232 -3.5551 -2.0321 -2.4542 -1.0716 -0.4084 -3.1981 -3.2647 1.6333 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-1.4612 2.8427 -1.4568 2.8363 0.6879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.8516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17413344327812928645 11135609 12 17750240210044993001 11421498 54 16879931878404250629 11513181 2 18055895628930216359 12156800 1 18339938047523140798 12422481 6 18335973207870590232 12633257 1 18343014523690911009 13165054 342 18192432090094282828 14004853 49 18192170229943134561 15328829 1 17749400277961486668 19315092 285 15792598360219373099 20764821 26 18335133237412413735 23419403 2 16916247493597574566 24941158 1 16415214393841738758 3052486 1 18264782123621682541 392239 28 17911225135878825019 513532 50 17632303349975078175 550186 7 16757194683754488040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.47 9.77 4.73 3.47 4.7 3.36 -1.8 0.04 4.61 2.96 -0.09 -5.12 -1.22 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1730.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 437.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 75 23 64 59 67 17 51 39 68 55 60 74 31 13 15 43 18 40 52 30 6 53 35 33 41 19 70 5 61 28 14 27 8 50 25 4 21 66 22 58 24 12 44 63 48 65 9 54 76 71 56 7 16 62 45 49 34 3 73 26 29 10 37 32 36 47 72 42 69 46 20 38 11 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 1