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2019.06.18 60.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18116726126984728128 10816530 145 18260835873785250089 10930396 42 18193529342726978314 11115154 58 17986646253105927725 11297750 10 17896032325415228023 11331351 85 18343308101827451935 11456790 92 18115604746370106755 12166972 35 17240767328265360390 12741549 16 18342739650485038403 13383668 362 17836651099518548859 13782708 43 17096370716351883427 14068700 686 18341618054035783926 14150022 121 18342742901706975792 14955137 171 18266459999935489739 15131766 46 15912464927662228946 15219648 12 12685360817380067635 15968369 153 18060703887788561180 16114785 44 18126853686060629257 18393751 57 18199179767537425330 18603816 31 13767924603486146288 21344244 78 18198085727027526339 21639891 77 17967529095207833133 21927370 108 18187661192548881352 23559900 14 17971755725696326783 23845131 108 17834404418846723289 25019877 29 17489594506001766262 2747138 104 18412830201046364306 283562 15 18338230449429042103 3886686 26 17611731324807303018 4408954 87 17697624108164929353 4616759 239 18339911615587610728 469060 322 18261408719100721784 5104073 3 18122620558125893074 6376802 137 18411705408623633489 9555976 147 18193262011204615946 9962374 69 18122911091152480491 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 727.76 15.86 6.81 2.5 30.31 10.22 0.41 -17.56 8.18 -8.95 4.17 -1.78 2.77 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1552.051 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 25 16 24 6 14 32 29 34 20 28 7 18 31 30 9 26 36 23 33 21 17 13 2 37 15 5 8 19 10 11 22 27 12 35 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.5 21 0.4 23 -0.15 24 0.54 25 -0.15 26 0.03 27 -0.15 28 -0.15 29 0.44 3 -0.68 30 -0.18 31 -0.14 32 -0.29 33 -0.15 34 -0.15 35 0.14 36 0.16 37 0.16 4 -0.57 43 0.15 5 -0.6 55 0.15 56 0.15 57 0.4 58 0.15 59 0.37 6 -0.62 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 70 0.15 71 0.15 8 -0.62 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 4 14 18 19 20 hydrophobe 5 5 9 10 11 12 rings 6 22 23 25 26 27 28 rings 6 6 10 12 15 16 21 rings 6 8 31 33 34 36 37 rings 37 2 2 0 1 1 0 0 1 2