@MOLECULE 72941830 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.7162 -3.8118 2.6380 O.3 1 noname -0.1999 2 O2 1.1720 -2.1459 5.6123 O.3 1 noname -0.3947 3 O3 0.2095 -4.9791 4.0211 O.2 1 noname -0.2492 4 O4 3.4770 -0.5899 1.2775 O.2 1 noname -0.2891 5 N1 1.3870 0.3726 1.1303 N.3 1 noname 0.0336 6 N2 -1.8778 1.8173 0.6700 N.2 1 noname -0.2357 7 C1 -0.2621 -2.5899 3.7290 C.3 1 noname 0.1045 8 C2 0.3258 -1.4148 2.9520 C.2 1 noname 0.0094 9 C3 1.7024 -1.4653 2.5239 C.2 1 noname 0.0574 10 C4 -1.7263 -3.0267 3.4645 C.3 1 noname -0.0346 11 C5 0.0847 0.4913 1.5406 C.2 1 noname -0.0289 12 C6 -0.5015 -0.3344 2.5133 C.2 1 noname -0.0125 13 C7 -0.1848 -2.3217 5.2320 C.3 1 noname 0.0623 14 C8 1.7028 1.2363 0.0366 C.3 1 noname 0.0385 15 C9 0.5501 -3.8983 3.4934 C.2 1 noname 0.1480 16 C10 2.2736 -0.5552 1.6137 C.2 1 noname 0.0552 17 C11 2.5125 -2.6386 2.9196 C.3 1 noname 0.0867 18 C12 -0.5815 1.3929 0.7252 C.2 1 noname 0.0250 19 C13 0.3764 1.8209 -0.2093 C.2 1 noname -0.0083 20 C14 -1.8805 -3.4320 1.9972 C.3 1 noname -0.0639 21 C15 0.0467 2.7264 -1.2266 C.2 1 noname -0.0199 22 C16 -1.2702 3.2182 -1.2319 C.2 1 noname 0.0001 23 C17 -2.2443 2.7403 -0.2669 C.2 1 noname 0.0277 24 C18 -1.5870 4.2249 -2.1662 C.2 1 noname -0.0405 25 C19 -3.5640 3.2709 -0.2662 C.2 1 noname -0.0149 26 C20 -2.9047 4.7633 -2.1457 C.2 1 noname -0.0581 27 C21 -3.8823 4.2847 -1.2128 C.2 1 noname -0.0518 28 H1 -2.3984 -2.1973 3.6848 H 1 noname 0.0279 29 H2 -1.9737 -3.8744 4.1035 H 1 noname 0.0279 30 H3 -1.4412 -0.1764 2.8773 H 1 noname 0.0643 31 H4 -0.7485 -1.4196 5.4696 H 1 noname 0.0578 32 H5 -0.6074 -3.1676 5.7742 H 1 noname 0.0578 33 H6 2.0015 0.6381 -0.8242 H 1 noname 0.0491 34 H7 2.5169 1.9423 0.2007 H 1 noname 0.0491 35 H8 2.7237 -2.5907 3.9879 H 1 noname 0.0626 36 H9 3.4535 -2.6089 2.3703 H 1 noname 0.0626 37 H10 -2.9097 -3.7391 1.8113 H 1 noname 0.0231 38 H11 -1.6332 -2.5844 1.3582 H 1 noname 0.0231 39 H12 -1.2085 -4.2614 1.7768 H 1 noname 0.0231 40 H13 0.7285 3.0143 -1.9286 H 1 noname 0.0633 41 H14 1.2216 -1.9740 6.5758 H 1 noname 0.2100 42 H15 -0.8935 4.5574 -2.8363 H 1 noname 0.0629 43 H16 -4.2636 2.9337 0.3951 H 1 noname 0.0645 44 H17 -3.1570 5.5002 -2.8043 H 1 noname 0.0622 45 H18 -4.8232 4.6781 -1.2278 H 1 noname 0.0623 @BOND 1 1 15 1 2 1 17 1 3 2 13 1 4 2 41 1 5 3 15 2 6 4 16 2 7 5 11 1 8 5 14 1 9 5 16 1 10 6 18 2 11 6 23 1 12 7 8 1 13 7 10 1 14 7 13 1 15 7 15 1 16 8 9 2 17 8 12 1 18 9 16 1 19 9 17 1 20 10 20 1 21 10 28 1 22 10 29 1 23 11 12 2 24 11 18 1 25 12 30 1 26 13 31 1 27 13 32 1 28 14 19 1 29 14 33 1 30 14 34 1 31 17 35 1 32 17 36 1 33 18 19 1 34 19 21 2 35 20 37 1 36 20 38 1 37 20 39 1 38 21 22 1 39 21 40 1 40 22 23 1 41 22 24 2 42 23 25 2 43 24 26 1 44 24 42 1 45 25 27 1 46 25 43 1 47 26 27 2 48 26 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1