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0.9614 0.2946 1.8517 0.3679 0.5223 0.3612 1.2124 -0.4832 -0.0244 -3.9048 -6.3926 -6.1325 -3.6399 3.0352 2.4176 2.4975 4.8797 4.9332 -6.4582 -4.3392 -6.2928 -4.261 5.7723 8.5412 6.9053 9.6825 8.8658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6EC6D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 166.7683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 15033910923842683396 10462674 296 14517953372013627254 11227688 84 15020386132415791422 117089 54 15667785106789561471 12522641 126 15231217452434270638 12857493 111 15667223247810352711 13347071 3 15744065955086131794 14294032 229 15172384805704443458 14659021 117 15740968523610076559 15001296 14 15743783238832471408 15361156 5 14890065343706746364 16628084 112 15521982194340587920 18393751 57 15755619421534348685 18608769 82 15601916633686910883 19304144 158 15316780278813282818 19611394 137 16025827805890585755 20028762 73 15086837440922757726 21779490 94 14381160953221841457 3552219 110 16037935782601762019 437795 163 15885929270333436256 4625314 4 15749132401477419578 5265222 85 15463153760677629397 550186 72 15674256767800873096 68570916 9 15455549555582581411 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 20.91 7.94 1.35 34.9 2.3 0.36 -15.07 1.42 -10.52 -1.81 0.12 0.04 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1848.828 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.5 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 11 48 9 30 38 77 63 22 31 17 25 42 55 75 24 36 14 49 32 41 5 81 61 58 35 56 66 51 72 82 50 28 67 65 68 8 46 73 29 7 3 26 60 78 16 74 43 21 70 57 2 23 76 20 37 40 80 54 10 71 47 52 18 27 79 12 59 64 53 69 44 33 15 6 34 45 13 39 19 62 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2