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1 1 10 2 14 11 40 2 1 16 2 27 22 48 2 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 3.7318 0.0143 -2.4412 3.8839 -9.3856 -8.4455 5.006 1.0135 -4.2014 -0.7343 -0.0674 2.5501 1.2919 -2.107 -7.0797 1.4384 -6.1556 -6.3971 -4.8026 -5.0403 1.695 1.8862 -2.9243 2.8016 2.4118 3.7627 2.0393 2.2076 2.5072 -8.3486 3.2591 2.8405 2.9809 1.3447 3.7977 1.8696 3.096 4.9202 5.7805 -0.8444 -0.834 0.3061 1.3358 0.446 -2.6539 -1.9989 -7.3251 1.7604 -5.9906 -6.6234 -7.0334 -6.2594 -4.1576 -4.9245 -5.1655 -4.5468 3.7037 1.9594 2.9279 1.491 3.251 2.4139 3.876 4.6836 3.7679 2.0882 2.6378 3.199 0.3963 1.3264 3.5019 -10.2274 5.5231 4.4584 6.2076 6.6045 0.0796 -0.5469 -0.7226 -1.017 -0.757 1.3164 -3.6723 2.4778 -0.8246 0.6689 1.8177 3.998 3.8661 0.3543 -0.6516 -0.4283 0.1753 -0.9772 -0.5101 -1.6389 1.887 0.4806 -0.4456 5.4668 3.1539 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 136.0415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.162 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18272650143390462957 10305334 12 17838323444399392176 10721379 63 18343308088815949681 11093857 5 17831028188400772755 11607047 191 17772180071409306224 11763715 3 18054244132959090634 131258 43 18125176935482337558 133893 2 16809305647285588374 13636023 51 17386019398384540543 14068700 675 18118126870903239710 14955137 171 18411418402098953170 15183329 4 18130799941315388485 15927050 60 17909259527617405090 21716022 299 18118427076068837950 23559900 14 17676486172559972755 3552219 110 18188767237924701610 376196 1 17269474623199507960 44280117 145 17477500703405840310 46194498 28 17458347420632511647 513532 50 18059865020630298580 6695519 79 17764336189842241155 9962374 69 18410281528935875611 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 759.29 17.15 5.96 2.92 59.16 2.36 3.35 -6.28 -2.78 -12.49 -3.5 -5.92 1.46 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1618.972 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 105 74 52 94 27 83 44 36 26 79 69 77 109 63 45 90 106 9 66 67 81 55 84 35 17 110 80 88 89 40 28 70 15 41 75 97 98 57 24 103 34 76 23 47 32 22 39 58 92 71 38 2 107 64 87 53 65 11 82 68 7 42 73 78 100 95 12 49 91 101 43 30 102 54 85 72 18 56 60 86 108 46 99 93 16 3 61 33 104 48 50 20 14 31 37 96 5 6 62 29 21 10 25 19 8 4 51 59 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 0.28 11 0.37 13 0.37 14 0.06 15 0.06 16 0.57 19 0.3 2 -0.56 20 0.3 21 0.1 22 -0.14 23 0.57 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.66 31 0.08 32 -0.15 33 0.18 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 5 -0.65 6 -0.57 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.5 8 -0.84 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 5 6 30 anion 4 12 24 25 26 hydrophobe 6 21 22 28 29 32 33 rings 6 27 31 34 35 36 37 rings 6 4 7 31 35 38 39 rings 6 9 15 17 18 19 20 rings 7 2 8 10 11 16 21 22 rings 39 2 2 0 0 0 0 0 1 1