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110.8273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.445 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18342177756275906717 10674148 151 17275105034168023296 1100329 8 18267862972224584196 11135926 11 18341038675673660943 11421498 54 18060138704430833344 11445158 3 17968938716249039324 11578080 2 17899969443967164460 11963148 33 18337944679628369479 12156800 1 17901418845496027446 12597179 24 18408605877040601026 13140716 1 18125434456645299917 13617811 41 18334304166473842404 13692114 37 18129654339370893967 13751561 76 18187090529098792299 14118638 360 18059575751057929529 14790565 3 18339926029941512756 14955137 171 18341896337345274072 16112460 7 18129663131517167432 19301679 30 18338796707061357657 20028762 73 18200871884965442558 20691752 17 18264776467329108316 20764821 26 18265071269378829078 20771845 171 18041288716087002654 21304304 249 18261108556526406706 22224240 67 18342452677211645105 22311459 1 18411699911081688477 22956985 138 17975123254792301994 3178227 256 18410009978773621449 3383291 50 18339633461660434306 392239 28 18265895748554802074 4093350 32 17346886615410114527 45266715 3 18114182999787989707 5104073 3 17988088769131658817 563151 248 17632574989165276150 59755656 215 18342457040803407327 6081469 158 11674866789582459688 70251023 43 17914628158996094678 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 15.49 4.24 1.47 16.67 2.32 0.04 -1.09 2.03 -3.88 -0.15 0 0.11 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1501.855 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 5 17 7 26 10 40 21 15 29 32 31 27 41 24 42 30 22 36 9 19 35 6 18 34 2 14 38 20 37 11 8 12 28 3 23 16 33 4 39 1 25 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 -0.14 21 0.01 22 -0.15 23 0.3 24 0.3 25 0.27 26 0.27 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 -0.15 34 -0.29 35 0.28 36 0.14 4 -0.36 47 0.15 48 0.15 5 -0.81 53 0.4 58 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.66 8 -0.81 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 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 cation 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 20 27 28 30 31 33 rings 6 6 14 18 19 21 22 rings 6 7 8 23 24 25 26 rings 36 4 4 0 1 1 0 0 1 1