0 0 2 This is a remark line molecule.res AET 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 1.522 111.1 .0 .00000 4 O3 oh M 3 2 1 1.540 111.208 180.000 -0.72478 5 H11 ho E 4 3 2 0.948 115.437 147.164 0.42502 6 P1 p5 M 4 3 2 1.627 136.048 -41.768 1.32532 7 O6 o E 6 4 3 1.467 108.943 -151.185 -0.81077 8 O7 o E 6 4 3 1.481 107.045 -14.213 -0.81077 9 O2 os M 6 4 3 1.644 101.053 97.651 -0.48480 10 C10 c3 M 9 6 4 1.397 119.923 -77.456 0.00911 11 H9 h1 E 10 9 6 1.082 111.430 16.323 0.07532 12 H10 h1 E 10 9 6 1.085 108.192 135.254 0.07532 13 C7 c3 M 10 9 6 1.515 111.890 -105.100 0.17954 14 C8 c3 3 13 10 9 1.527 116.271 48.113 0.29549 15 C9 c3 B 14 13 10 1.519 101.144 -158.278 0.23050 16 O5 oh S 15 14 13 1.401 110.095 -77.001 -0.63770 17 H7 ho E 16 15 14 0.947 109.031 -173.557 0.40202 18 H4 h1 E 15 14 13 1.084 112.927 158.270 0.03608 19 O4 oh S 14 13 10 1.378 114.799 77.048 -0.71656 20 H8 ho E 19 14 13 0.962 105.071 -83.614 0.48874 21 H5 h1 E 14 13 10 1.084 107.942 -46.571 0.00101 22 H6 h1 E 13 10 9 1.086 108.997 172.252 0.05666 23 O1 os M 13 10 9 1.428 109.631 -68.752 -0.44507 24 C6 c3 M 23 13 10 1.384 111.198 146.831 0.18185 25 H3 h2 E 24 23 13 1.080 110.646 123.782 0.10035 26 N1 na M 24 23 13 1.461 108.977 -120.191 -0.26698 27 C2 cc B 26 24 23 1.375 128.900 29.099 0.40911 28 N2 nd E 27 26 24 1.286 113.789 -177.408 -0.64008 29 H2 h5 E 27 26 24 1.072 121.209 2.604 0.12615 30 C1 ca M 26 24 23 1.360 125.150 -147.476 0.58737 31 N3 nb S 30 26 24 1.320 128.338 -2.973 -0.79601 32 C4 ca B 31 30 26 1.316 112.285 179.541 0.63651 33 N4 nb E 32 31 30 1.321 127.953 -0.109 -0.75847 34 H1 h5 E 32 31 30 1.075 116.312 -179.448 0.03824 35 C3 ca M 30 26 24 1.392 105.669 177.546 -0.02938 36 C5 ca M 35 30 26 1.386 115.570 -179.938 0.53185 37 N5 n M 36 35 30 1.406 122.579 178.878 -0.19937 38 C11 c3 3 37 36 35 1.460 119.030 -44.812 -0.12070 39 H12 h1 E 38 37 36 1.079 110.150 141.353 0.07178 40 H13 h1 E 38 37 36 1.088 111.337 -97.070 0.07178 41 H14 h1 E 38 37 36 1.076 109.181 23.204 0.07178 42 C12 c M 37 36 35 1.377 119.144 135.499 0.63153 43 O8 o E 42 37 36 1.196 124.317 -18.871 -0.54752 44 N6 n M 42 37 36 1.382 114.304 164.043 -0.47354 45 H15 hn E 44 42 37 0.995 116.048 -31.396 0.30187 46 C13 c3 M 44 42 37 1.438 117.633 -174.647 -0.03282 47 H17 h1 E 46 44 42 1.079 108.350 -43.516 0.13035 48 C15 c3 3 46 44 42 1.548 111.774 -162.077 0.38882 49 C16 c3 3 48 46 44 1.521 112.271 52.029 -0.38695 50 H20 hc E 49 48 46 1.084 108.642 173.762 0.11012 51 H21 hc E 49 48 46 1.082 112.029 -65.857 0.11012 52 H22 hc E 49 48 46 1.085 110.208 55.250 0.11012 53 O11 oh S 48 46 44 1.398 110.593 171.092 -0.70130 54 H18 ho E 53 48 46 0.951 110.132 43.521 0.42280 55 H19 h1 E 48 46 44 1.092 108.494 -68.367 -0.00979 56 C14 c M 46 44 42 1.525 113.324 73.847 0.75445 57 O10 oh S 56 46 44 1.319 114.502 8.597 -0.65033 58 H16 ho E 57 56 46 0.953 108.399 -177.701 0.47278 59 O9 o M 56 46 44 1.195 123.219 -174.282 -0.61619 LOOP C6 C9 C3 N2 C5 N4 IMPROPER C6 C1 N1 C2 H2 N1 C2 N2 C3 N1 C1 N3 H1 N3 C4 N4 C1 C5 C3 N2 C3 N5 C5 N4 C11 C12 N5 C5 N5 N6 C12 O8 C13 O9 C14 O10 DONE STOP