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1.1162 1.5178 0.7694 1.8281 1.6153 1.7864 -0.6579 -2.0285 0.2788 -0.4275 -2.1964 -1.9801 -2.0963 -3.4351 -4.46 -4.9344 -3.7851 -1.0388 -1.0048 0.2095 0.6244 3.1833 3.0515 3.5238 1.4726 -0.0371 0.4458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FBADB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 170.2457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.244 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17617081947007136297 10169797 241 18336845134141840235 10305334 12 18266443490962107424 10721379 63 18340210674255213873 11093857 51 17823441390258485407 11399939 17 16950282948475312763 11763715 3 17618513077766552306 12788726 201 17184490719440306618 131258 43 17555748611889154950 14150023 79 18410569600164305188 15082195 135 17676493826851045221 15439362 3 18270120236102463428 15775530 1 17836115589931118662 15968369 26 17894911815449696235 21716022 299 14979136678089686716 22149856 69 18198085723618815161 23559900 14 18117831106923334697 376196 1 17915450817094961760 5109719 28 18337963410676515097 513532 50 18270961237236077190 59444896 2 17697555027414593398 6376802 137 17540530219624091522 6669772 16 18272373100260169981 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 807.42 13.75 6.72 2.73 34.83 1.77 -1.67 -9.94 0.95 -10.4 2.34 -4.2 1.44 2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1743.394 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 438 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 11 42 58 15 12 33 40 56 20 62 53 19 35 30 39 18 47 36 51 16 54 49 38 52 63 45 60 55 31 9 29 43 8 57 59 25 44 14 61 21 23 48 34 22 46 3 50 27 28 24 37 41 13 17 26 7 2 32 10 5 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.36 10 -0.66 11 0.3 13 0.28 14 0.12 15 0.34 16 0.57 17 -0.14 2 -0.56 21 0.57 22 0.08 23 0.06 24 0.06 25 0.3 26 0.3 28 -0.15 3 -0.57 30 0.57 31 -0.15 32 -0.14 33 -0.14 34 0.66 35 0.08 36 0.14 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.36 6 -0.65 66 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.5 8 -0.36 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 34 anion 4 12 18 19 20 hydrophobe 6 1 9 11 13 14 22 rings 6 10 24 25 26 27 29 rings 6 14 17 22 28 31 33 rings 6 32 35 37 38 39 40 rings 7 2 9 14 15 16 17 21 rings 42 4 4 0 0 0 0 0 1 2