@MOLECULE 119025699 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.6095 -2.6170 1.1544 O.3 1 noname 0.0000 2 O2 0.5846 1.4457 -4.3869 O.3 1 noname 0.0000 3 O3 -0.1166 1.8219 -2.2800 O.2 1 noname 0.0000 4 N1 1.1123 -0.1523 -1.1413 N.3 1 noname 0.0000 5 N2 -0.6092 0.4785 -0.0618 N.2 1 noname 0.0000 6 C1 1.5607 1.0010 -0.4717 C.3 1 noname 0.0000 7 C2 -0.1435 -0.3961 -0.8617 C.2 1 noname 0.0000 8 C3 1.9311 -1.2963 -0.7433 C.3 1 noname 0.0000 9 C4 1.3064 -0.0224 -2.5845 C.3 1 noname 0.0000 10 C5 0.3047 1.4338 0.2961 C.3 1 noname 0.0000 11 C6 -0.8918 -1.4968 -1.3846 C.3 1 noname 0.0000 12 C7 -2.0911 -0.9689 -2.1745 C.3 1 noname 0.0000 13 C8 1.8143 -1.5059 0.7678 C.3 1 noname 0.0000 14 C9 -2.8916 -2.1466 -2.7340 C.3 1 noname 0.0000 15 C10 -4.0909 -1.6187 -3.5239 C.3 1 noname 0.0000 16 C11 0.5547 1.1292 -3.0749 C.2 1 noname 0.0000 17 C12 -4.8915 -2.7964 -4.0833 C.3 1 noname 0.0000 18 C13 -6.0907 -2.2685 -4.8732 C.3 1 noname 0.0000 19 C14 -6.8913 -3.4462 -5.4327 C.3 1 noname 0.0000 20 C15 -8.0906 -2.9183 -6.2226 C.3 1 noname 0.0000 21 C16 -8.8911 -4.0960 -6.7821 C.3 1 noname 0.0000 22 H1 1.8219 1.7667 -1.2021 H 1 noname 0.0000 23 H2 2.3542 0.7404 0.2287 H 1 noname 0.0000 24 H3 1.5837 -2.1897 -1.2620 H 1 noname 0.0000 25 H4 2.9722 -1.1063 -1.0043 H 1 noname 0.0000 26 H5 0.9526 -0.9257 -3.0815 H 1 noname 0.0000 27 H6 2.3661 0.1181 -2.7974 H 1 noname 0.0000 28 H7 -0.0258 2.4070 -0.0670 H 1 noname 0.0000 29 H8 0.4321 1.4279 1.3787 H 1 noname 0.0000 30 H9 -1.2439 -2.1200 -0.5626 H 1 noname 0.0000 31 H10 -0.2555 -2.0888 -2.0425 H 1 noname 0.0000 32 H11 -2.7273 -0.3769 -1.5166 H 1 noname 0.0000 33 H12 -1.7389 -0.3458 -2.9966 H 1 noname 0.0000 34 H13 0.7732 -1.6959 1.0288 H 1 noname 0.0000 35 H14 2.1616 -0.6124 1.2865 H 1 noname 0.0000 36 H15 -3.2438 -2.7698 -1.9119 H 1 noname 0.0000 37 H16 -2.2553 -2.7386 -3.3919 H 1 noname 0.0000 38 H17 -4.7272 -1.0267 -2.8660 H 1 noname 0.0000 39 H18 -3.7387 -0.9956 -4.3459 H 1 noname 0.0000 40 H19 -5.2436 -3.4196 -3.2613 H 1 noname 0.0000 41 H20 -4.2552 -3.3884 -4.7413 H 1 noname 0.0000 42 H21 -6.7270 -1.6765 -4.2153 H 1 noname 0.0000 43 H22 -5.7386 -1.6454 -5.6953 H 1 noname 0.0000 44 H23 -7.2435 -4.0694 -4.6107 H 1 noname 0.0000 45 H24 -6.2550 -4.0382 -6.0906 H 1 noname 0.0000 46 H25 -8.7269 -2.3263 -5.5647 H 1 noname 0.0000 47 H26 -7.7384 -2.2952 -7.0446 H 1 noname 0.0000 48 H27 -9.7456 -3.7199 -7.3448 H 1 noname 0.0000 49 H28 -9.2433 -4.7192 -5.9600 H 1 noname 0.0000 50 H29 -8.2549 -4.6880 -7.4400 H 1 noname 0.0000 51 H30 2.5347 -2.7513 2.1222 H 1 noname 0.0000 52 H31 -0.1879 1.8817 -4.8035 H 1 noname 0.0000 @BOND 1 1 13 1 2 1 51 1 3 2 16 1 4 2 52 1 5 3 16 2 6 4 6 1 7 4 7 1 8 4 8 1 9 4 9 1 10 5 7 2 11 5 10 1 12 6 10 1 13 6 22 1 14 6 23 1 15 7 11 1 16 8 13 1 17 8 24 1 18 8 25 1 19 9 16 1 20 9 26 1 21 9 27 1 22 10 28 1 23 10 29 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 14 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 14 15 1 33 14 36 1 34 14 37 1 35 15 17 1 36 15 38 1 37 15 39 1 38 17 18 1 39 17 40 1 40 17 41 1 41 18 19 1 42 18 42 1 43 18 43 1 44 19 20 1 45 19 44 1 46 19 45 1 47 20 21 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 21 50 1 @SUBSTRUCTURE 1 noname 1