@MOLECULE 50302282 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.6137 -2.5126 3.4782 O.3 1 noname -0.3786 2 C1 6.0557 -1.8338 2.3048 C.3 1 noname 0.0600 3 C2 5.7833 -3.2128 4.4594 C.3 1 noname 0.0600 4 C3 4.5932 -2.2150 1.9116 C.3 1 noname 0.0296 5 C4 4.2539 -3.0726 4.2582 C.3 1 noname 0.0296 6 N1 4.0249 -3.1788 2.8316 N.3 1 noname -0.0568 7 C5 3.3335 -4.2609 2.3735 C.2 1 noname 0.0908 8 N2 2.2794 -4.2050 1.4863 N.2 1 noname -0.2151 9 N3 3.6962 -5.5025 2.8439 N.2 1 noname -0.2328 10 C6 1.6009 -5.3325 1.0996 C.2 1 noname 0.0381 11 C7 3.0998 -6.6667 2.4826 C.2 1 noname 0.0156 12 C8 0.4637 -5.2056 0.2154 C.2 1 noname 0.0276 13 C9 2.0328 -6.6049 1.5868 C.2 1 noname -0.0106 14 N4 0.4497 -4.1738 -0.7112 N.2 1 noname -0.2267 15 C10 -0.6590 -6.1059 0.2351 C.2 1 noname -0.0112 16 C11 -0.5312 -3.9391 -1.6492 C.2 1 noname 0.0210 17 C12 -1.6937 -5.9038 -0.7166 C.2 1 noname -0.0332 18 C13 -0.4461 -2.8777 -2.5426 C.2 1 noname -0.0252 19 C14 -1.6409 -4.8399 -1.6593 C.2 1 noname -0.0163 20 C15 0.2174 -1.7125 -2.1764 C.2 1 noname -0.0088 21 C16 -1.0246 -2.9815 -3.8023 C.2 1 noname -0.0088 22 C17 0.3024 -0.6510 -3.0699 C.2 1 noname 0.0396 23 C18 -0.9395 -1.9200 -4.6957 C.2 1 noname 0.0396 24 O2 0.9469 0.4806 -2.7142 O.3 1 noname -0.2650 25 C19 -0.2760 -0.7548 -4.3295 C.2 1 noname 0.0556 26 O3 -1.5014 -2.0208 -5.9191 O.3 1 noname -0.2650 27 C20 2.3168 0.3782 -3.0737 C.3 1 noname 0.0424 28 O4 -0.1934 0.2761 -5.1972 O.3 1 noname -0.2654 29 C21 -0.5544 -2.5554 -6.8323 C.3 1 noname 0.0424 30 H1 6.0355 -0.7829 2.5937 H 1 noname 0.0580 31 H2 6.6932 -2.1611 1.4835 H 1 noname 0.0580 32 H3 6.0214 -4.2663 4.3122 H 1 noname 0.0580 33 H4 6.0183 -2.7282 5.4071 H 1 noname 0.0580 34 H5 3.9775 -1.3227 2.0245 H 1 noname 0.0459 35 H6 4.6329 -2.7321 0.9529 H 1 noname 0.0459 36 H7 3.7640 -3.9333 4.7136 H 1 noname 0.0459 37 H8 3.9578 -2.0631 4.5433 H 1 noname 0.0459 38 H9 3.4615 -7.6092 2.8937 H 1 noname 0.0841 39 H10 1.5478 -7.5298 1.2745 H 1 noname 0.0662 40 H11 -0.7241 -6.9222 0.9545 H 1 noname 0.0646 41 H12 -2.5481 -6.5806 -0.7236 H 1 noname 0.0624 42 H13 -2.4451 -4.7159 -2.3845 H 1 noname 0.0645 43 H14 0.6710 -1.6311 -1.1886 H 1 noname 0.0658 44 H15 -1.5449 -3.8952 -4.0895 H 1 noname 0.0658 45 H16 2.9268 0.3326 -2.1715 H 1 noname 0.0535 46 H17 2.4712 -0.5258 -3.6628 H 1 noname 0.0535 47 H18 2.6040 1.2492 -3.6628 H 1 noname 0.0535 48 H19 -0.1273 1.1003 -4.7095 H 1 noname 0.2184 49 H20 0.2634 -3.0171 -6.2789 H 1 noname 0.0535 50 H21 -1.0373 -3.3048 -7.4594 H 1 noname 0.0535 51 H22 -0.1623 -1.7547 -7.4594 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 13 1 15 12 14 2 16 12 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 26 1 29 23 25 1 30 24 27 1 31 25 28 1 32 26 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 11 38 1 42 13 39 1 43 15 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1