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-2.5498 -0.0594 -0.7183 0.3594 -1.0016 1.4179 1.4685 -0.3318 -1.737 0.4412 -0.5644 -0.2284 0.5287 -0.8999 0.2763 -1.1525 -1.0812 -0.4952 1.2352 0.298 0.6472 1.4562 1.6946 -0.4813 -1.7742 -3.0465 -3.3373 -1.3706 -1.0472 0.8698 -1.5203 2.4927 1.258 -0.162 1.1466 -1.3592 -1.4402 0.7588 -1.8052 -1.0487 0.3473 1.8409 2.3541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015F765100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.4344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.278 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 201 18341327782970955117 12522641 68 17988921146467756919 12988421 55 18263072246102639367 14040221 275 18115607988400450291 14150022 121 18337391651613170351 14394314 77 18272087167256228961 14565420 104 18194973933649791715 14747281 78 17914632574237968478 15448158 71 18126274243485811741 15664458 50 18338516451665494129 16114785 44 18411142455067172107 16126227 98 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2.01 49.43 10.73 -0.23 -49.38 -14.81 -19.53 -6.07 -1.58 -0.46 -3.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1686.009 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 417.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 129 153 146 100 138 63 60 99 16 93 161 131 82 94 132 72 51 49 52 140 55 113 73 66 110 88 61 78 92 104 102 154 27 53 127 97 121 81 118 98 148 32 128 71 134 79 17 22 126 163 160 112 106 123 34 125 136 116 68 152 41 65 35 122 144 70 44 124 47 155 13 46 74 143 150 87 18 108 75 145 141 62 147 36 109 162 111 58 21 37 107 57 50 69 24 95 89 10 56 156 103 64 101 130 40 84 67 90 19 33 42 86 119 59 14 105 83 76 159 133 158 26 114 31 91 45 115 43 30 28 96 117 23 157 137 54 48 11 120 25 38 4 29 142 39 15 85 12 77 80 20 135 149 8 151 7 6 3 139 9 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.12 10 -0.48 11 -0.71 12 -0.55 13 -0.41 14 -0.15 16 0.2 17 0.3 18 0.44 19 0.12 2 -0.08 20 0.28 21 -0.15 22 -0.15 23 0.57 24 0.34 25 0.72 26 0.11 27 0.09 28 0.12 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.14 36 0.63 37 0.04 38 -0.15 39 -0.15 4 -0.02 40 0.16 47 0.15 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.5 7 -0.65 8 -0.57 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 11 acceptor 1 12 donor 1 13 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 36 anion 5 2 37 38 39 40 rings 5 4 13 26 34 35 rings 5 9 11 14 15 16 rings 6 14 15 21 22 27 29 rings 6 19 28 30 31 32 33 rings 6 3 10 17 20 23 24 rings 40 0 0 0 0 0 0 0 1 2