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2019.06.18 55.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18336275569653166761 11007060 377 18189043218936503933 11331351 85 18196655322988981843 11399510 152 18129648821086589882 11411753 29 17845953908924487444 12608794 3 18266466412228003444 13540713 5 18115325482578853884 13560911 23 18341877590519415800 14068700 675 18189607431178157583 16114785 44 18130795512787511243 19301679 30 18264789798871776019 21756936 100 17915737587713607229 22122407 14 17632285775507434648 255183 313 18262810562367136389 3383291 50 18342182129222631003 3504750 166 18409444799859300230 4073 2 18341894061814025262 4144715 1 18273218582506558776 44880168 125 17605548856823215758 5080951 261 18261385637809290327 5104073 3 18408317788288371640 563151 248 17822869575466132576 6058803 2 18117580589301326084 6371380 46 17624716565372618990 6691757 9 18339074870233031452 6698420 124 18055919801010939152 7288768 16 18198350546269223325 9981440 41 17631730452613532157 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 693.37 16.09 6.24 2.6 35.7 2.49 -0.77 0.1 -6.84 -14.15 -2.22 -2.47 -0.74 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1477.446 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.8 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 47 15 83 64 26 81 80 27 39 29 16 53 73 52 79 58 75 60 82 48 57 78 28 55 70 76 77 19 59 62 13 34 32 33 40 23 50 37 38 67 45 17 74 35 14 30 41 36 84 54 24 43 66 31 22 49 68 61 69 51 11 25 42 72 85 44 65 10 71 46 21 56 63 18 8 12 6 20 4 9 5 7 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.36 10 0.26 15 0.59 16 0.01 17 0.27 18 0.27 19 0.27 2 -0.36 20 0.27 21 -0.14 22 0.41 23 -0.15 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 36 0.28 4 -0.81 5 0.31 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.42 8 -0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 3 5 8 16 cation 5 10 11 12 13 14 rings 5 5 7 8 9 16 rings 6 21 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 4 6 17 18 19 20 rings 36 1 1 0 0 0 0 0 1 1