@MOLECULE 71587186 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7916 5.2249 0.0107 O.3 1 noname -0.2149 2 O2 -5.9362 6.4646 -0.2947 O.2 1 noname -0.2507 3 N1 2.6854 2.2466 0.4264 N.3 1 noname -0.3154 4 N2 -1.0148 2.6731 0.4137 N.3 1 noname -0.3141 5 N3 -4.1924 4.5859 0.0711 N.3 1 noname -0.3066 6 C1 5.9027 0.2796 0.7798 C.3 1 noname -0.0521 7 C2 7.3707 0.6935 0.6598 C.3 1 noname -0.0532 8 C3 5.0082 1.4971 0.5377 C.3 1 noname -0.0406 9 C4 8.2652 -0.5239 0.9018 C.3 1 noname -0.0533 10 C5 3.5401 1.0832 0.6577 C.3 1 noname -0.0048 11 C6 9.7333 -0.1101 0.7818 C.3 1 noname -0.0535 12 C7 10.6278 -1.3275 1.0239 C.3 1 noname -0.0561 13 C8 1.2825 1.8511 0.5411 C.3 1 noname 0.0078 14 C9 0.3880 3.0685 0.2990 C.3 1 noname 0.0078 15 C10 -1.8695 3.8364 0.1824 C.3 1 noname 0.0078 16 C11 12.0959 -0.9137 0.9038 C.3 1 noname -0.0654 17 C12 -3.3376 3.4226 0.3025 C.3 1 noname 0.0083 18 C13 -5.5952 4.1904 0.1858 C.3 1 noname 0.0824 19 C14 -6.4488 5.3522 -0.0452 C.2 1 noname 0.1421 20 H1 5.7169 -0.1148 1.7788 H 1 noname 0.0267 21 H2 5.6798 -0.4880 0.0388 H 1 noname 0.0267 22 H3 7.5936 1.4612 1.4008 H 1 noname 0.0266 23 H4 7.5565 1.0880 -0.3392 H 1 noname 0.0266 24 H5 5.2310 2.2648 1.2787 H 1 noname 0.0279 25 H6 5.1939 1.8916 -0.4613 H 1 noname 0.0279 26 H7 8.0795 -0.9184 1.9008 H 1 noname 0.0266 27 H8 8.0424 -1.2916 0.1608 H 1 noname 0.0266 28 H9 3.3543 0.6887 1.6567 H 1 noname 0.0427 29 H10 3.3173 0.3155 -0.0833 H 1 noname 0.0427 30 H11 9.9561 0.6576 1.5228 H 1 noname 0.0266 31 H12 9.9191 0.2844 -0.2172 H 1 noname 0.0266 32 H13 2.8943 2.9663 1.1212 H 1 noname 0.1222 33 H14 10.4050 -2.0952 0.2828 H 1 noname 0.0264 34 H15 10.4420 -1.7220 2.0229 H 1 noname 0.0264 35 H16 1.0597 1.0834 -0.1999 H 1 noname 0.0441 36 H17 1.0967 1.4566 1.5401 H 1 noname 0.0441 37 H18 0.5738 3.4630 -0.6999 H 1 noname 0.0441 38 H19 0.6109 3.8362 1.0401 H 1 noname 0.0441 39 H20 -1.1890 2.3032 1.3504 H 1 noname 0.1223 40 H21 -1.6838 4.2309 -0.8166 H 1 noname 0.0441 41 H22 -1.6467 4.6041 0.9234 H 1 noname 0.0441 42 H23 12.7332 -1.7810 1.0763 H 1 noname 0.0230 43 H24 12.2817 -0.5192 -0.0951 H 1 noname 0.0230 44 H25 12.3187 -0.1460 1.6449 H 1 noname 0.0230 45 H26 -3.5604 2.6549 -0.4386 H 1 noname 0.0441 46 H27 -3.5234 3.0281 1.3014 H 1 noname 0.0441 47 H28 -3.9834 5.3057 0.7659 H 1 noname 0.1227 48 H29 -5.8180 3.4228 -0.5552 H 1 noname 0.0536 49 H30 -5.7810 3.7959 1.1848 H 1 noname 0.0536 50 H31 -8.3442 5.9831 0.2940 H 1 noname 0.2213 @BOND 1 1 19 1 2 1 50 1 3 2 19 2 4 3 10 1 5 3 13 1 6 3 32 1 7 4 14 1 8 4 15 1 9 4 39 1 10 5 17 1 11 5 18 1 12 5 47 1 13 6 7 1 14 6 8 1 15 6 20 1 16 6 21 1 17 7 9 1 18 7 22 1 19 7 23 1 20 8 10 1 21 8 24 1 22 8 25 1 23 9 11 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 12 1 29 11 30 1 30 11 31 1 31 12 16 1 32 12 33 1 33 12 34 1 34 13 14 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 15 17 1 40 15 40 1 41 15 41 1 42 16 42 1 43 16 43 1 44 16 44 1 45 17 45 1 46 17 46 1 47 18 19 1 48 18 48 1 49 18 49 1 @SUBSTRUCTURE 1 noname 1