@MOLECULE 91668160 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 9.1793 -7.0761 -2.8439 O.2 1 noname -0.2500 2 O2 7.0196 0.5951 -6.2556 O.2 1 noname -0.2962 3 O3 5.1084 3.4937 -6.3692 O.3 1 noname -0.2138 4 O4 3.3234 3.4173 -7.6996 O.2 1 noname -0.2494 5 O5 2.9760 -2.8251 -9.5367 O.3 1 noname -0.2189 6 O6 1.8629 -0.9358 -9.8891 O.2 1 noname -0.2559 7 N1 7.2779 -5.5830 -1.2339 N.3 1 noname -0.0915 8 N2 6.0155 -4.1887 -2.3982 N.3 1 noname -0.1217 9 N3 8.1467 -5.0650 1.3610 N.3 1 noname -0.1374 10 N4 10.1738 -6.1168 0.8931 N.3 1 noname -0.0083 11 N5 10.6437 -7.1022 -1.1896 N.2 1 noname -0.1552 12 N6 12.1965 -7.2235 0.5255 N.3 1 noname -0.1233 13 N7 4.7836 0.7813 -6.2647 N.3 1 noname -0.0694 14 C1 6.2868 -5.1009 -0.3052 C.3 1 noname 0.0421 15 C2 5.6951 -3.8862 -1.0421 C.3 1 noname 0.0217 16 C3 6.9001 -5.3224 -2.5839 C.3 1 noname 0.0604 17 C4 6.7932 -4.6889 1.1085 C.3 1 noname 0.0183 18 C5 8.5224 -6.0225 -0.8482 C.2 1 noname 0.0006 19 C6 8.9449 -5.7244 0.4759 C.2 1 noname -0.1072 20 C7 5.8068 -3.2123 -3.3306 C.2 1 noname -0.0151 21 C8 9.4341 -6.7342 -1.6691 C.2 1 noname 0.1345 22 C9 4.5598 -2.6726 -3.7342 C.2 1 noname -0.0506 23 C10 7.0013 -2.5996 -3.7354 C.2 1 noname -0.0506 24 C11 11.0084 -6.8068 0.0788 C.2 1 noname -0.0790 25 C12 4.5500 -1.5270 -4.5649 C.2 1 noname -0.0188 26 C13 7.0060 -1.5229 -4.6067 C.2 1 noname -0.0188 27 C14 5.7822 -0.9316 -4.9856 C.2 1 noname -0.0426 28 C15 5.9089 0.2058 -5.8126 C.2 1 noname 0.0079 29 C16 4.6964 1.4279 -7.5304 C.3 1 noname 0.1007 30 C17 3.6525 0.6316 -8.3395 C.3 1 noname -0.0184 31 C18 3.9769 -0.8331 -8.6917 C.3 1 noname 0.0355 32 C19 4.3287 2.8241 -7.2415 C.2 1 noname 0.1440 33 C20 2.8803 -1.4954 -9.4105 C.2 1 noname 0.1348 34 H1 5.5322 -5.8872 -0.1955 H 1 noname 0.0498 35 H2 4.6258 -3.7453 -0.8744 H 1 noname 0.0452 36 H3 6.2075 -2.9536 -0.7539 H 1 noname 0.0452 37 H4 6.4056 -6.1868 -3.0616 H 1 noname 0.0609 38 H5 7.8215 -5.0470 -3.1430 H 1 noname 0.0609 39 H6 6.1464 -5.1277 1.8682 H 1 noname 0.0449 40 H7 6.7505 -3.6046 1.2114 H 1 noname 0.0449 41 H8 8.2071 -5.4910 2.2304 H 1 noname 0.1292 42 H9 10.4556 -5.9160 1.8016 H 1 noname 0.1377 43 H10 3.6663 -3.0662 -3.4102 H 1 noname 0.0639 44 H11 7.9134 -2.8979 -3.3661 H 1 noname 0.0639 45 H12 3.6294 -1.1356 -4.8229 H 1 noname 0.0631 46 H13 7.9220 -1.1767 -4.9095 H 1 noname 0.0631 47 H14 12.3079 -6.9518 1.4499 H 1 noname 0.1268 48 H15 12.2437 -8.1905 0.4648 H 1 noname 0.1268 49 H16 5.6403 1.4176 -8.0948 H 1 noname 0.0578 50 H17 3.9632 0.6321 -5.7600 H 1 noname 0.1322 51 H18 2.6880 0.6787 -7.8338 H 1 noname 0.0293 52 H19 3.5245 1.1298 -9.3005 H 1 noname 0.0293 53 H20 4.1989 -1.3857 -7.7788 H 1 noname 0.0373 54 H21 4.9055 -0.9180 -9.2562 H 1 noname 0.0373 55 H22 4.8617 4.4064 -6.1374 H 1 noname 0.2213 56 H23 2.2660 -3.2872 -10.0195 H 1 noname 0.2213 @BOND 1 1 21 2 2 2 28 2 3 3 32 1 4 3 55 1 5 4 32 2 6 5 33 1 7 5 56 1 8 6 33 2 9 7 14 1 10 7 16 1 11 7 18 1 12 8 15 1 13 8 16 1 14 8 20 1 15 9 17 1 16 9 19 1 17 9 41 1 18 10 19 1 19 10 24 1 20 10 42 1 21 11 21 1 22 11 24 2 23 12 24 1 24 12 47 1 25 12 48 1 26 13 28 1 27 29 13 1 28 13 50 1 29 14 15 1 30 14 17 1 31 14 34 1 32 15 35 1 33 15 36 1 34 16 37 1 35 16 38 1 36 17 39 1 37 17 40 1 38 18 19 2 39 18 21 1 40 20 22 2 41 20 23 1 42 22 25 1 43 22 43 1 44 23 26 2 45 23 44 1 46 25 27 2 47 25 45 1 48 26 27 1 49 26 46 1 50 27 28 1 51 29 30 1 52 29 32 1 53 29 49 1 54 30 31 1 55 30 51 1 56 30 52 1 57 31 33 1 58 31 53 1 59 31 54 1 @SUBSTRUCTURE 1 noname 1