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-0.576 1.5375 0.7885 -0.5702 -1.8451 1.156 2.2011 -1.4994 -1.1793 2.5287 1.8727 -1.3255 -0.7175 0.9506 -1.1057 0.8862 0.6185 -1.4413 -0.5802 -2.1798 -1.0783 0.2135 0.002 1.1461 1.0384 -2.2566 1.5194 -1.1596 2.5997 1.2677 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03591A9900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.2242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18273209838380860360 11456790 92 18113898225864107529 11578080 2 13047096978197258356 11828532 37 17532102751197307323 12778500 126 14634860934147077533 13402501 40 18334857212163769029 14068700 675 17989205940995751289 14117953 113 18131074805768037494 14464042 87 18272937098249012232 14681490 219 18341613694659756985 15131766 46 15767493267573676104 15142383 8 17603586331403939132 15183329 4 18131358514043377697 15238133 3 18187375367503763510 15849732 13 17632573842688667319 16090146 7 17489598865936960875 18365409 1 16343127155807601351 18608769 82 18114751520956720859 20511986 3 17917141801680117410 20715895 44 18408890641798099754 20737093 133 16981220080021827320 21033648 29 17749947890212127778 21223535 225 18339354164073673013 21298829 104 18202290169345684385 21344244 181 12396577391770853048 21774942 28 18200036135980277841 24893992 56 18040718082885546539 249057 3 18343862238798398863 27425 322 16444477981836103956 2838139 119 18334857212939008149 335507 130 17917427671152677823 4066623 53 17346875654833131937 4144715 1 18336277828843693059 4325135 7 9583519819723629573 513532 50 17988636419483208769 57724786 102 17604152656742849916 58260988 647 14491020560286762984 59755656 215 18410856560146529637 6004065 56 17846495975771268120 6009941 240 17240771717795335090 6081469 158 17203331083685664254 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 611.28 19.81 2.74 1.4 23.25 0.92 -0.12 1.29 2.09 -1.51 -0.36 -0.26 -0.09 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1318.259 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.6 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 50 6 7 88 54 11 48 80 34 43 16 84 37 26 41 12 74 49 24 14 35 93 23 27 95 28 57 67 30 63 5 81 82 72 89 40 36 46 4 90 71 78 65 32 85 86 51 87 94 9 62 19 53 56 3 64 22 83 2 29 68 73 69 75 38 39 61 8 52 42 44 13 77 33 47 10 91 31 70 79 92 66 21 55 76 15 17 59 18 25 20 45 58 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.57 10 0.1 11 0.57 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.14 21 0.29 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 4 -0.66 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.37 7 0.37 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 6 10 13 14 15 16 19 rings 6 18 20 23 24 25 26 rings 6 22 27 28 29 30 31 rings 6 3 4 6 7 8 9 rings 31 0 0 0 0 0 0 0 1 2