NAME REL IO_STRING REL Z TYPE LIGAND AA UNK ATOM C14 aroC X -0.11 ATOM C15 aroC X -0.11 ATOM N1 Ntrp X -0.60 ATOM C16 CH2 X -0.17 ATOM C22 CH2 X -0.17 ATOM C23 CH2 X -0.17 ATOM C24 CH2 X -0.17 ATOM C25 CH1 X -0.08 ATOM N2 NH2O X -0.46 ATOM H36 Hpol X 0.44 ATOM H38 Hpol X 0.44 ATOM C26 COO X 0.63 ATOM O2 OH X -0.65 ATOM H39 Hpol X 0.44 ATOM O1 OOC X -0.75 ATOM H37 Hapo X 0.10 ATOM H35 Hapo X 0.10 ATOM H34 Hapo X 0.10 ATOM H32 Hapo X 0.10 ATOM H33 Hapo X 0.10 ATOM H31 Hapo X 0.10 ATOM H30 Hapo X 0.10 ATOM H14 Hapo X 0.10 ATOM H13 Hapo X 0.10 ATOM H41 Hpol X 0.44 ATOM H40 Haro X 0.12 ATOM C13 aroC X -0.11 ATOM C12 aroC X -0.11 ATOM C11 aroC X -0.11 ATOM C10 aroC X -0.11 ATOM C9 aroC X -0.11 ATOM C8 aroC X -0.11 ATOM C7 aroC X -0.11 ATOM C6 aroC X -0.11 ATOM C1 CH1 X -0.08 ATOM C2 CH2 X -0.17 ATOM C3 CH2 X -0.17 ATOM C4 CH2 X -0.17 ATOM C5 aroC X -0.11 ATOM C19 CH3 X -0.26 ATOM H22 Hapo X 0.10 ATOM H23 Hapo X 0.10 ATOM H21 Hapo X 0.10 ATOM H5 Hapo X 0.10 ATOM H6 Hapo X 0.10 ATOM H3 Hapo X 0.10 ATOM H4 Hapo X 0.10 ATOM H1 Hapo X 0.10 ATOM H2 Hapo X 0.10 ATOM C17 CH3 X -0.26 ATOM H16 Hapo X 0.10 ATOM H17 Hapo X 0.10 ATOM H15 Hapo X 0.10 ATOM C18 CH3 X -0.26 ATOM H20 Hapo X 0.10 ATOM H19 Hapo X 0.10 ATOM H18 Hapo X 0.10 ATOM H7 Haro X 0.12 ATOM H8 Haro X 0.12 ATOM C20 CH3 X -0.26 ATOM H25 Hapo X 0.10 ATOM H24 Hapo X 0.10 ATOM H26 Hapo X 0.10 ATOM H9 Haro X 0.12 ATOM H10 Haro X 0.12 ATOM H11 Haro X 0.12 ATOM C21 CH3 X -0.26 ATOM H28 Hapo X 0.10 ATOM H29 Hapo X 0.10 ATOM H27 Hapo X 0.10 ATOM H12 Haro X 0.12 BOND C1 C6 BOND C2 H1 BOND C2 C1 BOND C2 C3 BOND H2 C2 BOND C3 C4 BOND H3 C3 BOND H4 C3 BOND C4 H5 BOND C4 C5 BOND C4 H6 BOND C5 C19 BOND C6 C7 BOND C6 C5 BOND C7 H7 BOND C8 C7 BOND C8 C9 BOND H8 C8 BOND C9 C20 BOND C10 C11 BOND C10 C9 BOND H9 C10 BOND C11 H10 BOND C12 C13 BOND C12 C11 BOND H11 C12 BOND C13 C21 BOND C14 C15 BOND C14 C13 BOND H12 C14 BOND C15 H40 BOND N1 C16 BOND N1 C15 BOND C16 H14 BOND H13 C16 BOND C17 H16 BOND C17 H17 BOND C17 C1 BOND H15 C17 BOND C18 H20 BOND C18 C1 BOND C18 H19 BOND H18 C18 BOND C19 H22 BOND C19 H23 BOND C19 H21 BOND C20 H25 BOND C20 H24 BOND C20 H26 BOND C21 H28 BOND C21 H29 BOND C21 H27 BOND C22 H31 BOND C22 C16 BOND C22 C23 BOND H30 C22 BOND C23 H32 BOND H33 C23 BOND C24 H35 BOND C24 C23 BOND C24 C25 BOND H34 C24 BOND N2 H36 BOND N2 H38 BOND C25 H37 BOND C25 N2 BOND C26 C25 BOND C26 O2 BOND O1 C26 BOND H39 O2 BOND H41 N1 CHI 1 C25 C26 O2 H39 PROTON_CHI 1 SAMPLES 2 0 180 EXTRA 1 20 CHI 2 C8 C7 C6 C1 CHI 3 C10 C9 C8 C7 CHI 4 C12 C11 C10 C9 CHI 5 C14 C13 C12 C11 CHI 6 C13 C14 C15 N1 CHI 7 C15 N1 C16 C22 CHI 8 N1 C16 C22 C23 CHI 9 C16 C22 C23 C24 CHI 10 C22 C23 C24 C25 CHI 11 C23 C24 C25 N2 CHI 12 C24 C25 C26 O2 NBR_ATOM C14 NBR_RADIUS 15.158255 ICOOR_INTERNAL C14 0.000000 0.000000 0.000000 C14 C15 N1 ICOOR_INTERNAL C15 0.000000 0.000000 1.396407 C14 C15 N1 ICOOR_INTERNAL N1 0.000000 55.672263 1.301363 C15 C14 N1 ICOOR_INTERNAL C16 -179.845540 53.963984 1.466518 N1 C15 C14 ICOOR_INTERNAL C22 116.682212 67.487698 1.527576 C16 N1 C15 ICOOR_INTERNAL C23 -65.694526 66.053831 1.529676 C22 C16 N1 ICOOR_INTERNAL C24 -177.518371 67.934543 1.528572 C23 C22 C16 ICOOR_INTERNAL C25 179.657578 67.360390 1.534650 C24 C23 C22 ICOOR_INTERNAL N2 -62.132532 69.120836 1.446398 C25 C24 C23 ICOOR_INTERNAL H36 -68.005888 69.213409 1.002514 N2 C25 C24 ICOOR_INTERNAL H38 -117.872683 68.974666 1.001407 N2 C25 H36 ICOOR_INTERNAL C26 -129.218356 70.903455 1.528384 C25 C24 N2 ICOOR_INTERNAL O2 130.017621 66.214548 1.326259 C26 C25 C24 ICOOR_INTERNAL H39 178.835258 71.666772 0.953463 O2 C26 C25 ICOOR_INTERNAL O1 178.988545 56.559912 1.187920 C26 C25 O2 ICOOR_INTERNAL H37 -112.961208 71.953174 1.086455 C25 C24 C26 ICOOR_INTERNAL H35 -121.271539 70.440671 1.088795 C24 C23 C25 ICOOR_INTERNAL H34 -117.267705 69.753865 1.083064 C24 C23 H35 ICOOR_INTERNAL H32 121.747547 70.086859 1.084587 C23 C22 C24 ICOOR_INTERNAL H33 117.206856 70.185466 1.088227 C23 C22 H32 ICOOR_INTERNAL H31 -121.558158 73.122015 1.086313 C22 C16 C23 ICOOR_INTERNAL H30 -114.427104 70.757903 1.087824 C22 C16 H31 ICOOR_INTERNAL H14 -122.229266 72.614419 1.082367 C16 N1 C22 ICOOR_INTERNAL H13 -115.681016 72.403240 1.083015 C16 N1 H14 ICOOR_INTERNAL H41 179.535369 62.328289 1.000402 N1 C15 C16 ICOOR_INTERNAL H40 179.933444 58.996431 1.072461 C15 C14 N1 ICOOR_INTERNAL C13 -179.850937 54.745450 1.381705 C14 C15 N1 ICOOR_INTERNAL C12 179.778999 62.353444 1.427936 C13 C14 C15 ICOOR_INTERNAL C11 -179.813257 55.111629 1.357605 C12 C13 C14 ICOOR_INTERNAL C10 179.859784 56.691974 1.428862 C11 C12 C13 ICOOR_INTERNAL C9 -179.979272 53.282774 1.356646 C10 C11 C12 ICOOR_INTERNAL C8 179.961911 62.533615 1.460313 C9 C10 C11 ICOOR_INTERNAL C7 179.153551 55.638659 1.339126 C8 C9 C10 ICOOR_INTERNAL C6 -178.765325 49.563310 1.475613 C7 C8 C9 ICOOR_INTERNAL C1 -17.109895 58.800037 1.545011 C6 C7 C8 ICOOR_INTERNAL C2 -166.151573 70.020883 1.543587 C1 C6 C7 ICOOR_INTERNAL C3 -46.841673 66.726142 1.519446 C2 C1 C6 ICOOR_INTERNAL C4 61.715625 70.911540 1.520366 C3 C2 C1 ICOOR_INTERNAL C5 -41.937279 65.745527 1.512009 C4 C3 C2 ICOOR_INTERNAL C19 -168.536346 67.887173 1.521339 C5 C4 C3 ICOOR_INTERNAL H22 109.578727 68.263031 1.086051 C19 C5 C4 ICOOR_INTERNAL H23 121.930981 67.216524 1.084143 C19 C5 H22 ICOOR_INTERNAL H21 119.201556 70.019444 1.082618 C19 C5 H23 ICOOR_INTERNAL H5 121.272290 69.797181 1.090211 C4 C3 C5 ICOOR_INTERNAL H6 116.290587 69.425765 1.087135 C4 C3 H5 ICOOR_INTERNAL H3 121.026147 69.506083 1.085266 C3 C2 C4 ICOOR_INTERNAL H4 117.797698 69.297188 1.085026 C3 C2 H3 ICOOR_INTERNAL H1 120.860197 71.068655 1.087842 C2 C1 C3 ICOOR_INTERNAL H2 115.644629 71.404566 1.085664 C2 C1 H1 ICOOR_INTERNAL C17 -120.592939 68.689060 1.543439 C1 C6 C2 ICOOR_INTERNAL H16 -60.489908 67.326221 1.082280 C17 C1 C6 ICOOR_INTERNAL H17 120.399985 68.441804 1.083410 C17 C1 H16 ICOOR_INTERNAL H15 119.796447 69.958925 1.086120 C17 C1 H17 ICOOR_INTERNAL C18 -122.606279 68.718905 1.543288 C1 C6 C17 ICOOR_INTERNAL H20 69.896791 66.311270 1.080897 C18 C1 C6 ICOOR_INTERNAL H19 -121.542404 69.182238 1.085264 C18 C1 H20 ICOOR_INTERNAL H18 -118.628893 70.615788 1.085611 C18 C1 H19 ICOOR_INTERNAL H7 178.106455 64.169026 1.070462 C7 C8 C6 ICOOR_INTERNAL H8 -179.384004 65.411993 1.070121 C8 C9 C7 ICOOR_INTERNAL C20 -179.954642 56.227604 1.508490 C9 C10 C8 ICOOR_INTERNAL H25 120.982231 69.860230 1.084147 C20 C9 C10 ICOOR_INTERNAL H24 -120.720084 66.716143 1.078902 C20 C9 H25 ICOOR_INTERNAL H26 -120.670157 69.865102 1.084295 C20 C9 H24 ICOOR_INTERNAL H9 179.976156 64.377372 1.075984 C10 C11 C9 ICOOR_INTERNAL H10 -179.948561 61.320612 1.072465 C11 C12 C10 ICOOR_INTERNAL H11 179.881941 63.343946 1.075420 C12 C13 C11 ICOOR_INTERNAL C21 -179.938135 56.884246 1.510047 C13 C14 C12 ICOOR_INTERNAL H28 -0.600852 66.281764 1.078179 C21 C13 C14 ICOOR_INTERNAL H29 120.696369 70.156030 1.083480 C21 C13 H28 ICOOR_INTERNAL H27 118.693376 70.135474 1.083338 C21 C13 H29 ICOOR_INTERNAL H12 179.819325 63.116594 1.075677 C14 C15 C13