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4.5784 3.9384 5.0824 -1.356 0.1768 1.3251 1.7974 0.4221 1.0524 2.0514 0.4893 1.4312 -2.5766 -1.2943 -1.2893 1.6712 -3.9131 0.3093 -3.2794 4.4362 0.823 -3.1274 -3.9683 -2.4263 1.6316 1.9852 2.0494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396551600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18188214315606749170 10974685 15 16443615887963715661 12166972 35 17561087986091346126 13009979 54 17203057270440356528 13761468 95 15877055404023359828 13782708 43 17560795485765275663 14068700 675 17274826805458991438 14950920 106 15267048282005728207 15001296 14 18263347248727457495 15324884 4 17538031408078273490 17909252 39 18335994137526135819 19311894 1 17983585100052452036 20775438 99 18196357324434352959 22393880 68 17894900816312706173 23559900 14 18272364261476191061 4058900 60 15430321265477078325 469060 322 17556312666064745724 513532 50 18341038667220843372 57527295 17 18189910720804849796 57527358 35 17989211412531027513 86090 222 17749670800518651081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 13.37 4.07 3.82 16.69 2.85 -3.35 -6.96 11.2 -4.06 -0.11 -0.11 -1.68 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1736.248 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 19 89 69 24 80 56 58 38 83 81 54 28 33 48 85 53 21 40 8 74 91 71 67 43 7 62 3 77 27 52 45 41 76 4 44 14 26 31 17 60 66 46 73 22 61 49 63 6 86 15 34 12 57 5 90 9 72 29 37 35 65 88 68 36 82 84 51 30 50 42 23 25 47 32 55 78 20 64 79 11 87 18 75 16 10 70 59 13 2 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 1