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-2.2786 -4.6865 -3.8862 -5.0554 -3.3138 -2.0817 -3.178 -0.6921 -2.1357 -1.1607 0.1743 2.058 2.4926 -4.2409 4.1173 6.0414 8.3381 6.5193 10.4921 8.6359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6D4A700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.3158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 15813589131814210837 11297750 10 15241906900338223977 11411753 29 15174356226084794777 11756154 67 15670597618804665678 12082328 90 15674819709274753674 12539745 222 15609246077324492695 13248334 5 15303842458792126557 13540713 5 14515423000714756955 13631057 29 15743219215141928585 13673619 4 15533241236331858715 13690498 29 15527606110037209587 13692115 27 15457236301203918185 14068700 675 15883679622414923584 14931854 50 14941300206481774847 15064986 266 15530983844249785884 15198563 99 15308898911194423740 15392192 29 15959113842315265055 15444296 9 15464286503179627234 16067689 302 15746037400735719152 16989713 51 15818655647066633240 18603816 31 14672495258951615718 2026 5 15749977994855226026 20505436 4 15238263909193749785 20771845 65 15744350784717092261 21133410 32 14715876043732839853 21304303 172 15816966818628972277 21792965 169 16169665873912184442 22899556 56 15542554156091827013 23559900 14 15016448768117497767 23576562 1 15230937979292764792 255183 451 15524230673817252868 4339292 15 15530984960804159858 4353968 344 15672287508015743498 44280117 145 15890151369146253392 54039377 194 15744626663082707874 57303763 176 15534084514305355798 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 751.93 30.23 6.58 1.22 57.92 9.18 -0.17 -47.17 -11.1 -12.67 -0.73 -1.32 0.03 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1580.853 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 423.3 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 2 8 73 58 33 46 42 49 25 53 10 62 48 1 6 59 52 56 34 55 66 43 30 64 22 50 57 61 71 60 11 19 51 47 3 70 38 40 27 63 15 24 9 13 29 18 32 65 68 17 72 26 35 20 69 16 31 12 67 75 14 4 54 41 45 7 36 44 74 5 28 39 23 37 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 3