0 0 2 This is a remark line molecule.res MOL INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.523 111.21 .0 .00000 4 O2 oh M 3 2 1 1.540 111.208 -180.000 -0.653555 5 H16 ho E 4 3 2 0.967 33.396 -90.646 0.406664 6 C7 c3 M 4 3 2 1.431 77.572 63.893 0.410120 7 C10 c3 3 6 4 3 1.529 111.622 -72.578 -0.181661 8 H9 hc E 7 6 4 1.094 110.828 -60.151 0.038130 9 H10 hc E 7 6 4 1.096 110.382 59.664 0.038130 10 H11 hc E 7 6 4 1.093 110.937 179.064 0.038130 11 H4 h1 E 6 4 3 1.102 109.741 48.347 -0.039801 12 C2 cy M 6 4 3 1.525 106.684 164.151 -0.216933 13 C4 c S 12 6 4 1.544 117.557 -52.095 0.617898 14 O1 o E 13 12 6 1.209 135.621 -59.430 -0.466141 15 H2 hc E 12 6 4 1.094 109.674 -178.167 0.049672 16 C1 cy M 12 6 4 1.560 119.115 49.365 0.087630 17 C3 c3 B 16 12 6 1.554 125.083 133.704 0.135052 18 C8 c3 3 17 16 12 1.536 116.485 -8.478 0.007782 19 H5 hc E 18 17 16 1.094 110.158 177.579 0.001020 20 H6 hc E 18 17 16 1.095 110.946 -62.932 0.001020 21 H7 hc E 18 17 16 1.095 111.626 58.123 0.001020 22 H3 hc E 17 16 12 1.097 108.541 -130.475 -0.043277 23 H1 h1 E 16 12 6 1.092 112.556 -7.257 0.037739 24 N1 n M 16 12 6 1.491 88.416 -119.108 -0.327884 25 C6 ce M 24 16 12 1.414 110.570 -138.634 0.163701 26 C13 c B 25 24 16 1.532 120.390 -176.049 0.593853 27 O3 o E 26 25 24 1.249 115.157 -68.696 -0.589564 28 O4 o E 26 25 24 1.261 115.629 110.288 -0.589564 29 C5 c2 M 25 24 16 1.357 108.814 4.258 -0.089774 30 S1 ss M 29 25 24 1.769 123.973 179.241 -0.239611 31 C9 c3 M 30 29 25 1.862 102.069 97.477 -0.031384 32 C12 c3 B 31 30 29 1.543 112.074 -61.966 0.124468 33 H14 h1 E 32 31 30 1.093 114.847 29.043 0.045633 34 H15 h1 E 32 31 30 1.093 111.890 158.261 0.045633 35 H8 h1 E 31 30 29 1.089 109.738 62.300 0.097163 36 C11 c3 M 31 30 29 1.547 108.307 -176.302 0.124468 37 H12 h1 E 36 31 30 1.093 111.944 -154.586 0.045633 38 H13 h1 E 36 31 30 1.090 114.560 -28.696 0.045633 39 N2 na M 36 31 30 1.475 101.347 89.373 -0.065800 40 N3 na M 39 36 31 1.354 111.200 18.678 -0.065800 41 C15 cd M 40 39 36 1.332 106.965 -175.717 0.357755 42 H18 h5 E 41 40 39 1.079 122.586 177.969 0.121316 43 N4 nc M 41 40 39 1.341 110.563 -1.088 -0.513588 44 C14 cc M 43 41 40 1.339 105.113 0.962 0.357755 45 H17 h5 E 44 43 41 1.080 126.543 179.100 0.121316 LOOP N1 C4 C5 C3 N3 C12 C14 N2 IMPROPER C2 N1 C4 O1 C4 C6 N1 C1 C5 C13 C6 N1 C6 O3 C13 O4 C3 C6 C5 S1 C11 C14 N2 N3 C12 C15 N3 N2 H18 N3 C15 N4 H17 N2 C14 N4 DONE STOP