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1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 11 18 19 50 3 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 5.1699 2.0063 2.9402 4.5376 -1.9315 -7.0039 -7.4945 1.0679 -0.5341 -4.1245 5.1379 4.8872 6.6308 4.6079 5.4561 7.1969 6.9381 3.1219 4.9288 2.4416 0.7265 3.098 3.3285 3.5078 -2.9824 -1.7739 -4.3268 -5.053 -5.1708 4.1481 3.9688 -4.4747 -3.1684 -5.2936 4.3787 -6.0707 -6.3472 -5.223 -6.1806 -7.0706 -6.5191 1.6306 5.8474 -6.9604 4.6168 5.3495 3.8173 6.8064 7.1947 5.1349 5.3156 4.8999 8.2748 6.7423 7.5112 7.2962 4.6448 4.3918 5.9936 -0.5539 3.3288 -3.3673 -4.8376 -6.1727 -4.7187 4.1462 -2.4528 -4.2922 -5.7971 -5.5792 -7.0754 -6.7865 -4.8054 -5.1781 -6.6854 -8.079 -7.1009 1.4179 0.8734 1.5837 6.0359 5.9165 6.6056 -7.5115 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1.1414 1.3007 2.6386 3.4311 -2.2369 -3.0376 -2.4638 -0.5366 1.5748 1.5099 2.1044 0.2451 -0.5327 -2.6229 -1.4767 1.4521 2.1805 -0.5478 0.2014 1.4243 -1.4377 1.3377 2.1157 0.881 -0.5314 -4.3166 -2.6584 -3.6508 3.3009 2.5349 1.6314 0.4707 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01590A6200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.1112 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.272 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18408890607406725981 11093857 5 17750256779711986131 12717326 69 18408036304315648442 1361 4 18410296930413974167 13636023 51 18268706122098432156 14118638 360 18343024402210695341 15400415 2 18120379757723985413 19301679 30 18265060296523487983 32027 91 18122064200092306238 3411729 13 18341325605628459264 4073 2 18408327674533544557 50009960 94 18114729491221010794 5104073 3 18340491062748123833 6698420 124 18055928602438815305 9962374 69 17984969415340327188 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 866.93 23.85 9.5 2.25 21.65 11.15 -0.32 1.81 9.79 14.59 1.42 -4.81 0.55 4.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1830.064 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 491.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 4 54 74 24 9 60 50 67 66 59 73 72 58 71 70 15 46 65 38 30 31 56 62 47 18 49 39 17 5 68 25 36 27 11 32 22 42 45 14 6 53 61 63 29 43 64 55 33 21 44 23 20 37 34 69 48 28 1 40 12 13 16 51 7 52 57 41 35 8 26 2 3 19 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 0.05 14 0.18 18 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.15 25 -0.24 26 0.71 27 0.26 28 -0.15 3 -0.36 30 0.08 31 -0.15 33 -0.15 35 0.18 37 -0.15 38 -0.15 39 0.06 4 -0.36 40 -0.15 41 -0.15 42 0.28 43 0.28 44 0.66 5 -0.57 6 -0.65 60 0.37 61 0.15 66 0.15 67 0.15 7 -0.57 72 0.15 73 0.15 76 0.15 77 0.15 8 -0.57 84 0.5 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 cation 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 44 anion 4 29 34 36 39 hydrophobe 5 10 25 28 32 33 rings 5 2 8 18 20 21 rings 6 11 12 13 15 16 17 rings 6 22 23 24 30 31 35 rings 6 28 32 37 38 40 41 rings 44 1 0 1 0 0 0 0 1 3