@MOLECULE 119025997 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2457 0.2738 1.8743 O.2 1 noname 0.0000 2 N1 2.3193 -2.7473 1.7604 N.3 1 noname 0.0000 3 C1 -0.8496 -1.3188 0.2563 C.3 1 noname 0.0000 4 C2 0.1117 -2.3894 0.7767 C.3 1 noname 0.0000 5 C3 1.4008 -1.7243 1.2632 C.3 1 noname 0.0000 6 C4 -0.2249 -0.6004 -0.8506 C.2 1 noname 0.0000 7 C5 -2.0798 -1.9535 -0.2079 C.2 1 noname 0.0000 8 C6 -1.1614 -0.3810 1.3309 C.2 1 noname 0.0000 9 C7 3.5512 -2.1117 2.2252 C.3 1 noname 0.0000 10 C8 1.6938 -3.4666 2.8688 C.3 1 noname 0.0000 11 C9 2.6316 -3.6864 0.6843 C.3 1 noname 0.0000 12 C10 -2.5427 -0.2078 1.7709 C.3 1 noname 0.0000 13 C11 -0.5482 0.7309 -1.0857 C.2 1 noname 0.0000 14 C12 -2.8530 -2.6989 0.6745 C.2 1 noname 0.0000 15 C13 0.6930 -1.2478 -1.6694 C.2 1 noname 0.0000 16 C14 -2.4777 -1.8124 -1.5322 C.2 1 noname 0.0000 17 C15 -2.9625 1.2499 1.5719 C.3 1 noname 0.0000 18 C16 0.0466 1.4148 -2.1395 C.2 1 noname 0.0000 19 C17 -4.0242 -3.3031 0.2326 C.2 1 noname 0.0000 20 C18 1.2877 -0.5639 -2.7233 C.2 1 noname 0.0000 21 C19 -3.6489 -2.4167 -1.9742 C.2 1 noname 0.0000 22 C20 0.9645 0.7674 -2.9583 C.2 1 noname 0.0000 23 C21 -4.4221 -3.1620 -1.0918 C.2 1 noname 0.0000 24 H1 -0.3547 -2.9257 1.6031 H 1 noname 0.0000 25 H2 0.3444 -3.0896 -0.0256 H 1 noname 0.0000 26 H3 1.1680 -1.0241 2.0654 H 1 noname 0.0000 27 H4 1.8672 -1.1880 0.4367 H 1 noname 0.0000 28 H5 4.2360 -2.8744 2.5959 H 1 noname 0.0000 29 H6 3.3184 -1.4115 3.0275 H 1 noname 0.0000 30 H7 4.0175 -1.5754 1.3988 H 1 noname 0.0000 31 H8 2.3786 -4.2293 3.2395 H 1 noname 0.0000 32 H9 0.7754 -3.9405 2.5223 H 1 noname 0.0000 33 H10 1.4610 -2.7664 3.6711 H 1 noname 0.0000 34 H11 3.3164 -4.4491 1.0550 H 1 noname 0.0000 35 H12 1.7131 -4.1603 0.3377 H 1 noname 0.0000 36 H13 3.0979 -3.1501 -0.1421 H 1 noname 0.0000 37 H14 -3.1944 -0.8567 1.1857 H 1 noname 0.0000 38 H15 -2.6233 -0.4683 2.8262 H 1 noname 0.0000 39 H16 -2.5611 -2.8024 1.6463 H 1 noname 0.0000 40 H17 -1.2217 1.2059 -0.4848 H 1 noname 0.0000 41 H18 -1.9102 -1.2655 -2.1797 H 1 noname 0.0000 42 H19 0.9302 -2.2247 -1.4969 H 1 noname 0.0000 43 H20 -3.9937 1.3792 1.9003 H 1 noname 0.0000 44 H21 -2.8819 1.5104 0.5165 H 1 noname 0.0000 45 H22 -2.3108 1.8988 2.1570 H 1 noname 0.0000 46 H23 -0.1906 2.3917 -2.3120 H 1 noname 0.0000 47 H24 -4.5917 -3.8501 0.8801 H 1 noname 0.0000 48 H25 1.9613 -1.0389 -3.3241 H 1 noname 0.0000 49 H26 -3.9408 -2.3131 -2.9460 H 1 noname 0.0000 50 H27 1.4009 1.2693 -3.7317 H 1 noname 0.0000 51 H28 -5.2816 -3.6054 -1.4161 H 1 noname 0.0000 @BOND 1 1 8 2 2 2 5 1 3 2 9 1 4 2 10 1 5 2 11 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 8 1 10 4 5 1 11 4 24 1 12 4 25 1 13 5 26 1 14 5 27 1 15 6 13 2 16 6 15 1 17 7 14 2 18 7 16 1 19 8 12 1 20 9 28 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 10 33 1 26 11 34 1 27 11 35 1 28 11 36 1 29 12 17 1 30 12 37 1 31 12 38 1 32 13 18 1 33 13 40 1 34 14 19 1 35 14 39 1 36 15 20 2 37 15 42 1 38 16 21 2 39 16 41 1 40 17 43 1 41 17 44 1 42 17 45 1 43 18 22 2 44 18 46 1 45 19 23 2 46 19 47 1 47 20 22 1 48 20 48 1 49 21 23 1 50 21 49 1 51 22 50 1 52 23 51 1 @SUBSTRUCTURE 1 noname 1