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 O7 o M 3 2 1 1.540 111.208 -180.000 -0.622542 5 C12 c M 4 3 2 1.217 73.433 55.302 0.903103 6 C14 c3 3 5 4 3 1.510 125.203 154.504 -0.573605 7 H11 hc E 6 5 4 1.093 110.127 -123.264 0.149672 8 H12 hc E 6 5 4 1.090 109.738 -2.124 0.149672 9 H13 hc E 6 5 4 1.094 109.861 118.599 0.149672 10 O2 os M 5 4 3 1.346 123.604 -25.757 -0.429133 11 C7 c3 M 10 5 4 1.465 116.156 -0.129 -0.118010 12 H8 h1 E 11 10 5 1.088 109.903 -66.069 0.145589 13 H9 h1 E 11 10 5 1.096 107.550 52.225 0.145589 14 C5 c2 M 11 10 5 1.500 107.625 172.270 -0.023677 15 C6 c3 3 14 11 10 1.519 113.662 -59.222 0.043264 16 S1 ss E 15 14 11 1.847 116.252 -156.873 -0.384190 17 H6 h1 E 15 14 11 1.095 110.909 78.892 0.070211 18 H7 h1 E 15 14 11 1.095 109.484 -38.517 0.070211 19 C4 ce M 14 11 10 1.353 121.363 120.054 -0.016355 20 C8 c B 19 14 11 1.551 126.422 -2.525 0.895874 21 O3 o E 20 19 14 1.253 113.983 -135.307 -0.786632 22 O4 o E 20 19 14 1.257 116.978 43.724 -0.786632 23 N1 n M 19 14 11 1.406 118.648 -178.190 -0.257063 24 C3 c S 23 19 14 1.386 133.354 -138.531 0.614872 25 O1 o E 24 23 19 1.210 133.466 -14.162 -0.524235 26 C1 cy M 23 19 14 1.461 127.089 11.934 0.136359 27 H4 h2 E 26 23 19 1.092 113.242 77.127 0.107263 28 C2 cy M 26 23 19 1.563 88.113 -165.337 -0.171926 29 H5 h1 E 28 26 23 1.091 112.102 -107.604 0.185138 30 N2 n M 28 26 23 1.432 120.161 124.322 -0.373948 31 H1 hn E 30 28 26 1.011 119.325 -57.503 0.315590 32 C9 c M 30 28 26 1.369 121.723 124.838 0.577040 33 O5 o E 32 30 28 1.228 122.865 -1.331 -0.591140 34 C10 ce M 32 30 28 1.516 114.653 177.841 0.297814 35 N3 n2 S 34 32 30 1.291 113.020 -170.273 -0.302377 36 O6 os S 35 34 32 1.373 113.195 -178.424 -0.042279 37 C16 c3 3 36 35 34 1.436 109.502 -179.774 -0.256779 38 H14 h1 E 37 36 35 1.094 110.755 62.593 0.134620 39 H15 h1 E 37 36 35 1.090 105.212 -178.551 0.134620 40 H16 h1 E 37 36 35 1.094 110.770 -59.625 0.134620 41 C11 cc M 34 32 30 1.486 122.192 8.693 -0.045685 42 N4 nc M 41 34 32 1.386 119.590 -119.650 -0.470713 43 C15 cd M 42 41 34 1.306 110.625 -179.370 0.574373 44 N5 nh B 43 42 41 1.366 124.261 176.881 -0.933087 45 H2 hn E 44 43 42 1.011 114.414 17.403 0.418399 46 H3 hn E 44 43 42 1.011 117.791 155.733 0.418399 47 S2 ss M 43 42 41 1.776 114.785 0.212 -0.051041 48 C13 cd M 47 43 42 1.745 88.311 -0.659 -0.257106 49 H10 h4 E 48 47 43 1.080 120.956 179.539 0.246193 LOOP C1 S1 C2 C3 C13 C11 IMPROPER C14 O7 C12 O2 C7 C6 C5 C4 C8 C5 C4 N1 C4 O3 C8 O4 C3 C4 N1 C1 C2 N1 C3 O1 C9 C2 N2 H1 C10 N2 C9 O5 C9 C11 C10 N3 C13 C10 C11 N4 N4 N5 C15 S2 C15 H2 N5 H3 C11 H10 C13 S2 DONE STOP