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2012.11.26 125.8484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 15743500715884143540 10319688 140 15813308764939334640 10411042 1 15674257849995318776 10462674 369 15966715870126143738 11297750 10 15029671387658719849 11409948 8 14885274789294699883 11411753 29 15379550221286089164 11411753 3 14664874289855192260 11621639 148 15311431172076639001 11621639 208 15590384977595650687 11672396 167 15456955942766238470 117089 54 15894094222086001430 11756154 67 15675382654669839422 11828532 37 16172476268361627543 12013929 94 15676510710740891938 12522641 126 15954895024995208524 12522641 68 15584774251395181900 13248334 5 15667504752657480824 13692115 27 15968406961690167136 14068700 675 15888747207135120482 15324884 4 13659155414865166281 15347591 1 15742656329487105932 15773216 30 15883116728370144808 16990366 60 15528169030195462903 20165401 70 15457520043696950542 20771845 171 15808528028505436560 20771845 65 15675946790350888381 21049683 271 15748286937180487257 21362267 313 16033425525537532639 21792938 169 15022072752961167362 22899556 105 16324476054688453040 23523766 6 15814997529132296528 23569914 2 15000762813842104794 23729398 52 15884804491382337768 25242607 90 15315653283785178911 255183 451 15745752524096824712 3918712 181 9068982840542423558 6057620 51 15959398534170265546 6700243 42 16477332364890556432 9831232 110 15599100754322294134 9962374 69 15244160920454745582 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 807.65 27.13 8.42 1.41 59.82 11.4 -0.66 -52.72 -0.27 -12.84 1.25 -2.12 1.03 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1698.74 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.9 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 25 11 27 21 9 33 24 19 23 8 38 16 34 26 20 40 37 3 17 30 35 5 28 36 31 7 22 15 14 18 6 29 42 39 12 13 10 32 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.18 10 -0.66 11 -0.85 12 -0.55 13 -0.55 15 0.28 16 0.3 17 0.36 18 0.3 2 1.45 20 0.54 21 0.08 22 0.09 23 0.28 25 0.36 26 -0.15 27 -0.15 28 -0.01 29 0.12 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.69 37 0.12 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.19 5 -0.57 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 67 0.37 68 0.15 69 0.15 7 -0.65 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 12 donor 1 13 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 22 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 37 38 39 40 41 42 rings 42 3 3 0 0 0 0 0 1 3