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1.6979 0.7097 -2.0548 -1.665 -1.4663 0.0929 -0.8465 0.7826 1.9392 1.5207 1.9698 1.0169 2.2465 -0.8967 -0.3764 -1.5911 -0.8607 0.6811 1.494 -0.9562 -0.1509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440077400000066 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.8674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 101.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17623284292052636318 10974685 15 18123486985166005293 11285246 1 17985238989548392183 11399939 17 17978502041002035610 11513181 2 17471295054612337300 12788726 201 18411423920609195578 13111901 51 18267873782984244681 13560911 43 18262522606295338987 13782708 43 17131282234026935492 14251757 5 18336551611601716603 14279260 333 17967809457730434026 15001296 14 18193283111397557242 15150948 74 18411143503043856673 15274700 256 18338796823732200560 15297060 5 18271243820831581833 15320467 1 18410576218946460431 15328829 1 17821998823156674346 15448158 6 17906172112031041831 17627616 140 18048882888587008015 19319366 153 17531805745228627186 20511986 3 17822287921431822840 20764821 26 17977952276624462771 21792964 463 17461456994651669412 22019808 20 18341903995503363846 25223398 141 18409728456525877408 463206 1 18048322437956822106 49967989 163 18336845151041523942 5080951 261 18115285844520766156 5085150 59 18339918225547618347 5265222 85 18410011027183608453 70634741 139 18411135840005016913 9961470 85 18050847715238589870 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 831.85 15.79 7 1.71 8.92 3.13 -0.03 -0.05 1.04 -10.14 0.99 0.72 0.07 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1693.67 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.4 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 102 71 78 44 72 9 64 73 7 80 15 14 26 62 4 90 38 37 56 65 18 96 87 19 12 24 34 91 79 42 76 75 52 54 22 39 17 57 50 74 33 41 92 63 77 61 6 2 70 60 95 46 31 16 101 83 23 93 40 89 69 98 32 68 55 5 94 47 53 3 100 49 67 10 48 1 99 8 25 86 28 51 35 82 84 81 88 11 43 45 66 21 97 58 85 29 13 30 20 36 59 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 1.38 10 -0.73 101 0.4 102 0.5 11 -1.01 18 0.28 2 -0.68 22 0.28 3 -0.68 31 0.28 34 0.06 35 0.57 36 0.3 38 0.5 39 0.5 4 -0.68 40 0.5 41 0.5 42 0.28 43 0.11 5 -0.57 6 -0.68 7 -0.68 73 0.4 76 0.4 8 -0.65 82 0.4 83 0.37 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 20 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 12 13 17 21 23 rings 6 12 13 14 15 18 19 rings 6 14 15 16 20 22 24 rings 6 16 20 25 28 30 31 rings 43 12 12 0 0 0 0 0 1 2