ATOM C3 CH2 X -0.17 ATOM C4 CH2 X -0.17 ATOM C5 CH2 X -0.17 ATOM C6 CH2 X -0.17 ATOM C7 CH2 X -0.17 ATOM C19 CH3 X -0.26 ATOM H31 Hapo X 0.10 ATOM H32 Hapo X 0.10 ATOM H33 Hapo X 0.10 ATOM H29 Hapo X 0.10 ATOM H30 Hapo X 0.10 ATOM H1 Hapo X 0.10 ATOM H2 Hapo X 0.10 ATOM H3 Hapo X 0.10 ATOM H4 Hapo X 0.10 ATOM H5 Hapo X 0.10 ATOM H6 Hapo X 0.10 ATOM H34 Hapo X 0.10 ATOM H35 Hapo X 0.10 ATOM H7 Hapo X 0.10 ATOM H8 Hapo X 0.10 ATOM O1 OOC X -0.75 ATOM H9 Hapo X 0.10 ATOM H10 Hapo X 0.10 ATOM H11 Hapo X 0.10 ATOM H12 Hapo X 0.10 BOND_TYPE N1 C13 1 BOND_TYPE N1 C14 1 BOND_TYPE N1 H25 1 BOND_TYPE N2 C16 1 BOND_TYPE N2 C17 1 BOND_TYPE N2 H28 1 BOND_TYPE C1 C2 1 BOND_TYPE C1 O1 2 BOND_TYPE C1 S1 1 BOND_TYPE C2 C3 1 BOND_TYPE C2 H7 1 BOND_TYPE C2 H8 1 BOND_TYPE C3 C4 1 BOND_TYPE C3 H34 1 BOND_TYPE C3 H35 1 BOND_TYPE C4 C5 1 BOND_TYPE C4 H5 1 BOND_TYPE C4 H6 1 BOND_TYPE C5 C6 1 BOND_TYPE C5 H3 1 BOND_TYPE C5 H4 1 BOND_TYPE C6 C7 1 BOND_TYPE C6 H1 1 BOND_TYPE C6 H2 1 BOND_TYPE C7 C19 1 BOND_TYPE C7 H29 1 BOND_TYPE C7 H30 1 BOND_TYPE C8 C9 1 BOND_TYPE C8 O4 1 BOND_TYPE C8 H15 1 BOND_TYPE C8 H16 1 BOND_TYPE C9 C10 1 BOND_TYPE C9 C11 1 BOND_TYPE C9 C12 1 BOND_TYPE C10 H20 1 BOND_TYPE C10 H21 1 BOND_TYPE C10 H22 1 BOND_TYPE C11 H17 1 BOND_TYPE C11 H18 1 BOND_TYPE C11 H19 1 BOND_TYPE C12 C13 1 BOND_TYPE C12 O5 1 BOND_TYPE C12 H24 1 BOND_TYPE C13 O6 2 BOND_TYPE C14 C15 1 BOND_TYPE C14 H26 1 BOND_TYPE C14 H27 1 BOND_TYPE C15 C16 1 BOND_TYPE C15 H13 1 BOND_TYPE C15 H14 1 BOND_TYPE C16 O7 2 BOND_TYPE C17 C18 1 BOND_TYPE C17 H11 1 BOND_TYPE C17 H12 1 BOND_TYPE C18 S1 1 BOND_TYPE C18 H9 1 BOND_TYPE C18 H10 1 BOND_TYPE C19 H31 1 BOND_TYPE C19 H32 1 BOND_TYPE C19 H33 1 BOND_TYPE O3 P1 1 BOND_TYPE O4 P1 1 BOND_TYPE O5 H23 1 BOND_TYPE P1 O2 1 CHI 1 C13 C12 O5 H23 PROTON_CHI 1 SAMPLES 3 60 -60 180 EXTRA 1 20 CHI 2 C14 N1 C13 C12 CHI 3 C15 C14 N1 C13 CHI 4 C17 N2 C16 C15 CHI 5 C18 C17 N2 C16 CHI 6 S1 C1 C2 C3 CHI 7 C18 S1 C1 C2 CHI 8 C1 C2 C3 C4 CHI 9 C2 C3 C4 C5 CHI 10 C3 C4 C5 C6 CHI 11 C4 C5 C6 C7 CHI 12 C5 C6 C7 C19 CHI 13 C12 C9 C8 O4 CHI 14 C9 C8 O4 P1 CHI 15 C13 C12 C9 C8 CHI 16 N1 C13 C12 C9 CHI 17 C16 C15 C14 N1 CHI 18 N2 C16 C15 C14 CHI 19 N2 C17 C18 S1 CHI 20 C17 C18 S1 C1 CHI 21 C8 O4 P1 O3 NBR_ATOM C17 NBR_RADIUS 17.828906 CHARGE O2 FORMAL -1 CONNECT P1 ICOOR_INTERNAL C17 0.000000 0.000000 0.000000 C17 N2 C16 ICOOR_INTERNAL N2 0.000000 180.000000 1.472892 C17 N2 C16 ICOOR_INTERNAL C16 0.000000 51.309100 1.339180 N2 C17 C16 ICOOR_INTERNAL C15 -179.900145 65.892123 1.521386 C16 N2 C17 ICOOR_INTERNAL C14 -94.243401 64.787018 1.536403 C15 C16 N2 ICOOR_INTERNAL N1 -62.578284 64.113948 1.465660 C14 C15 C16 ICOOR_INTERNAL C13 170.316688 56.508711 1.337153 N1 C14 C15 ICOOR_INTERNAL C12 179.551882 62.605284 1.544494 C13 N1 C14 ICOOR_INTERNAL C9 -117.456360 70.720887 1.552115 C12 C13 N1 ICOOR_INTERNAL C8 -179.412635 68.246677 1.546962 C9 C12 C13 ICOOR_INTERNAL O4 81.182476 69.378716 1.423898 C8 C9 C12 ICOOR_INTERNAL P1 174.341975 52.258100 1.545040 O4 C8 C9 ICOOR_INTERNAL O3 -59.421197 70.770973 1.538418 P1 O4 C8 ICOOR_INTERNAL O2 -119.146487 71.940054 1.543723 P1 O4 O3 ICOOR_INTERNAL H15 120.102603 70.794744 1.071109 C8 C9 O4 ICOOR_INTERNAL H16 120.357963 71.157594 1.069118 C8 C9 H15 ICOOR_INTERNAL C10 -118.903313 70.138420 1.533860 C9 C12 C8 ICOOR_INTERNAL H20 -179.924638 70.502795 1.070264 C10 C9 C12 ICOOR_INTERNAL H21 -120.011206 70.553327 1.070180 C10 C9 H20 ICOOR_INTERNAL H22 -120.031018 70.501573 1.069149 C10 C9 H21 ICOOR_INTERNAL C11 -120.102182 69.533838 1.539131 C9 C12 C10 ICOOR_INTERNAL H17 179.981311 70.507986 1.070580 C11 C9 C12 ICOOR_INTERNAL H18 -119.987895 70.585765 1.070826 C11 C9 H17 ICOOR_INTERNAL H19 -119.994175 70.503693 1.070145 C11 C9 H18 ICOOR_INTERNAL O5 119.139889 70.460453 1.431006 C12 C13 C9 ICOOR_INTERNAL H23 -179.996450 70.557080 0.970108 O5 C12 C13 ICOOR_INTERNAL H24 120.261137 70.597594 1.069895 C12 C13 O5 ICOOR_INTERNAL O6 179.749358 57.667417 1.235207 C13 N1 C12 ICOOR_INTERNAL H25 179.995877 61.719048 0.983798 N1 C14 C13 ICOOR_INTERNAL H26 120.987882 72.089565 1.070017 C14 C15 N1 ICOOR_INTERNAL H27 122.361152 74.274677 1.069675 C14 C15 H26 ICOOR_INTERNAL H13 120.836470 72.041364 1.070832 C15 C16 C14 ICOOR_INTERNAL H14 122.083045 73.926933 1.070236 C15 C16 H13 ICOOR_INTERNAL O7 179.778868 54.968452 1.227590 C16 N2 C15 ICOOR_INTERNAL H28 179.903124 64.296726 0.983047 N2 C17 C16 ICOOR_INTERNAL C18 84.721373 68.485118 1.532332 C17 N2 C16 ICOOR_INTERNAL S1 175.804927 60.499859 1.843599 C18 C17 N2 ICOOR_INTERNAL C1 -63.961120 77.693198 1.802925 S1 C18 C17 ICOOR_INTERNAL C2 179.588359 59.745736 1.524446 C1 S1 C18 ICOOR_INTERNAL C3 100.728823 66.564668 1.531206 C2 C1 S1 ICOOR_INTERNAL C4 173.207550 68.592389 1.540018 C3 C2 C1 ICOOR_INTERNAL C5 -39.770682 66.722648 1.537959 C4 C3 C2 ICOOR_INTERNAL C6 177.656841 67.246650 1.531290 C5 C4 C3 ICOOR_INTERNAL C7 -39.942789 67.958852 1.515616 C6 C5 C4 ICOOR_INTERNAL C19 152.081417 69.343135 1.547017 C7 C6 C5 ICOOR_INTERNAL H31 -47.783881 70.535442 1.069593 C19 C7 C6 ICOOR_INTERNAL H32 -120.009179 70.562485 1.069722 C19 C7 H31 ICOOR_INTERNAL H33 -120.044531 70.547425 1.069050 C19 C7 H32 ICOOR_INTERNAL H29 -119.297250 65.594416 1.069950 C7 C6 C19 ICOOR_INTERNAL H30 -117.584791 58.780420 1.069692 C7 C6 H29 ICOOR_INTERNAL H1 -120.315978 71.255452 1.070336 C6 C5 C7 ICOOR_INTERNAL H2 -120.854739 72.085381 1.069234 C6 C5 H1 ICOOR_INTERNAL H3 -120.540892 71.334479 1.069812 C5 C4 C6 ICOOR_INTERNAL H4 -121.140255 72.444364 1.069845 C5 C4 H3 ICOOR_INTERNAL H5 -120.606788 71.510511 1.069724 C4 C3 C5 ICOOR_INTERNAL H6 -121.276278 72.789980 1.070466 C4 C3 H5 ICOOR_INTERNAL H34 -120.318442 71.049285 1.070275 C3 C2 C4 ICOOR_INTERNAL H35 -120.576934 71.692968 1.070885 C3 C2 H34 ICOOR_INTERNAL H7 -120.645290 71.547217 1.069778 C2 C1 C3 ICOOR_INTERNAL H8 -121.270034 72.859448 1.070389 C2 C1 H7 ICOOR_INTERNAL O1 179.856265 60.302598 1.209988 C1 S1 C2 ICOOR_INTERNAL H9 121.316292 73.081563 1.068931 C18 C17 S1 ICOOR_INTERNAL H10 124.259375 76.453145 1.069887 C18 C17 H9 ICOOR_INTERNAL H11 -120.306911 70.956830 1.069585 C17 N2 C18 ICOOR_INTERNAL H12 -120.762083 71.766355 1.069685 C17 N2 H11 ICOOR_INTERNAL CONN1 180.000000 68.800000 1.600000 P1 O4 C8