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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 15 12 45 2 1 11 1 13 10 46 2 1 14 6 19 20 51 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 79 80 81 82 -0.5397 2.1873 0.674 1.4624 1.0076 -0.0177 -0.907 0.0577 -2.7217 -1.9966 -1.057 -1.2426 -1.7968 -0.1426 -3.1877 1.1885 0.5352 1.3229 0.8626 0.0468 -1.67 -0.0679 0.8459 2.3989 -0.8366 1.9083 2.6876 -0.6495 -0.251 0.1802 0.1227 0.5213 0.7081 -0.8278 -0.5226 -2.0789 1.2546 -1.4954 -2.982 -0.0442 2.3443 -0.2533 2.1353 0.8364 -2.3991 -0.2423 -0.9936 -1.8741 -2.2755 -2.5996 -1.1511 -3.7755 -3.8663 -2.8622 1.905 0.6943 1.0597 -0.1584 -0.6452 -2.5104 -2.1238 0.6139 -0.6613 0.5766 3.0233 2.2043 3.5197 -0.6682 1.3119 -1.0988 -0.3877 0.265 0.9827 0.4429 -2.3928 -1.3063 -3.9739 -0.9109 3.3581 -1.2645 2.9838 0.6736 -0.1219 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8.5264 5.7237 6.8935 5.2616 -0.5649 -0.2511 0.4693 1.581 2.092 4.6839 1.0088 2.9957 0.2637 8.7608 -2.1211 -1.432 -4.1692 -3.4488 -3.2386 -0.5152 -4.9923 -2.396 -5.8865 -6.2335 -7.3954 -7.7678 -8.3488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6F3DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.7756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 15967562566903732999 10974685 15 15314253429473556140 13111901 137 16251571896430987100 13165054 342 14939891766472290439 1361 2 15104553755890737438 13811026 1 15675102360808667938 15361156 5 15454986747425974996 15721738 202 13242910304471549404 15781502 593 15454702983062857689 15968369 153 15024326790152271021 15968369 26 14597886488144920789 15975801 100 14222405376425957276 16993438 75 16032579932165225623 17909252 39 14751025540048859230 18608769 82 15459772930194551500 19311894 1 15115562891100363726 20764821 26 15887059680024517254 21792965 78 16115064234209850506 3383291 50 15099479466462211015 354706 132 16034273068840863300 3918712 181 15236841274159187980 86090 222 14813780157693491709 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 18.91 5.04 2.7 3.14 0.33 0.71 -5.14 -8.83 4.09 0.79 -0.08 1.79 3.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1847.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.9 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 92 16 87 59 75 72 18 23 88 15 20 83 78 103 60 28 55 70 54 8 46 77 82 96 24 95 26 67 49 101 56 62 51 99 105 93 66 52 13 91 61 44 14 80 3 50 69 7 57 102 2 48 73 68 89 33 25 86 27 22 45 42 94 100 74 9 36 63 90 85 10 6 32 30 84 47 104 37 43 19 5 76 53 4 58 31 71 64 81 97 17 79 21 41 40 11 38 65 35 98 12 106 29 39 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2