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-2.3226 -1.6875 -0.8511 -0.9298 -0.2235 -2.8089 -1.073 -2.0825 0.2156 -2.1795 0.1116 -2.2836 -1.138 -0.5217 -0.5191 0.1987 0.2038 0.9218 0.9242 1.1911 0.2129 1.8392 0.5179 -1.8457 -1.811 3.3478 -1.1022 -0.8877 0.2986 -2.8438 -2.8577 3.6033 2.2551 4.7607 4.61 5.4799 -1.7905 -0.1941 -0.4405 1.1675 0.6874 1.9586 2.7718 1.5161 0.6808 -2.901 -2.3519 -0.2935 0.2533 -3.764 -1.2614 -2.4781 4.0117 1.1969 -3.0804 1.0232 -3.2597 -1.0913 0.2004 0.2016 1.4827 1.4862 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.1078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.988 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 217 12175080757006644851 117089 54 18341339898815371503 12633046 712 17988645168806259881 12786520 15 16128654120181821653 1361 4 18410016567823159679 13636023 20 18408887368785126779 13782708 43 17917986140874902111 14068700 675 17630042642853018902 15001296 14 18186515501918133149 16708801 149 13118268232186774903 17909252 39 18411138077877728145 20775438 99 17894354371523361034 4435113 14 18272656701842200415 513532 50 18187364307936459694 6201320 77 17273153292980040063 77296 10 18335424556248289455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 908.24 17.18 5.66 3.41 30.11 1.81 4.12 12.83 -7.49 -1.86 -1.85 -3.2 -0.26 3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1976.877 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 494.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 48 24 19 21 104 103 65 85 32 110 6 38 113 71 99 93 37 87 97 41 80 40 105 53 25 54 64 77 67 111 7 57 72 68 98 66 88 56 51 30 114 17 11 69 47 74 83 52 58 115 34 86 92 106 109 15 112 70 82 23 12 84 100 90 101 59 5 33 55 39 36 62 44 16 61 78 108 14 13 3 96 45 22 107 63 73 75 28 8 89 95 35 46 50 2 49 60 29 76 102 20 18 10 81 94 4 31 26 27 91 9 43 42 79 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 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 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 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 6 41 42 43 44 45 46 rings 46 3 3 0 0 0 0 0 1 1