@MOLECULE 119026168 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.8393 -6.9569 -2.7155 O.3 1 noname -0.2096 2 O2 0.0997 -6.9660 -1.2669 O.2 1 noname -0.2545 3 C1 0.8931 -3.0443 0.1560 C.3 1 noname -0.0493 4 C2 0.5109 -4.4616 -0.2869 C.3 1 noname -0.0436 5 C3 -0.1165 -2.5898 1.2313 C.3 1 noname -0.0350 6 C4 1.4990 -5.0278 -1.3134 C.3 1 noname 0.0337 7 C5 0.1949 -1.2207 1.6098 C.2 1 noname -0.0870 8 C6 -0.5921 -0.1467 1.4173 C.2 1 noname -0.0859 9 C7 1.1041 -6.3734 -1.7444 C.2 1 noname 0.1390 10 C8 -1.8876 -0.2645 0.7958 C.3 1 noname -0.0169 11 C9 -2.6987 0.9212 0.6471 C.2 1 noname -0.0844 12 C10 -4.5931 -0.3002 -0.4186 C.3 1 noname -0.0169 13 C11 -3.9253 0.8840 0.0900 C.2 1 noname -0.0844 14 C12 -5.8239 -0.6663 0.2674 C.2 1 noname -0.0844 15 C13 -6.5169 -1.7662 -0.0204 C.2 1 noname -0.0844 16 C14 -6.1849 -2.7617 -1.0670 C.3 1 noname -0.0169 17 C15 1.3132 -7.9937 -3.5328 C.3 1 noname 0.0453 18 C16 -5.7351 -4.0124 -0.4677 C.2 1 noname -0.0872 19 C17 -4.5152 -4.5673 -0.4955 C.2 1 noname -0.0891 20 C18 -3.2745 -4.0911 -1.0740 C.3 1 noname -0.0470 21 H1 0.8542 -2.3732 -0.7122 H 1 noname 0.0270 22 H2 1.9112 -3.0351 0.5617 H 1 noname 0.0270 23 H3 -0.4846 -4.4443 -0.7405 H 1 noname 0.0272 24 H4 0.4747 -5.1107 0.5935 H 1 noname 0.0272 25 H5 -1.1218 -2.7317 0.8001 H 1 noname 0.0309 26 H6 -0.0623 -3.2284 2.1246 H 1 noname 0.0309 27 H7 1.4991 -4.3782 -2.1925 H 1 noname 0.0372 28 H8 2.5051 -5.0327 -0.8905 H 1 noname 0.0372 29 H9 1.0755 -1.0542 2.0335 H 1 noname 0.0572 30 H10 -0.2634 0.7457 1.7102 H 1 noname 0.0575 31 H11 -2.4584 -0.9776 1.4028 H 1 noname 0.0353 32 H12 -1.7212 -0.6968 -0.2013 H 1 noname 0.0353 33 H13 -2.3383 1.7991 0.9505 H 1 noname 0.0575 34 H14 -4.7614 -0.1455 -1.4932 H 1 noname 0.0353 35 H15 -3.9641 -1.1837 -0.3102 H 1 noname 0.0353 36 H16 -4.3970 1.7516 -0.0063 H 1 noname 0.0575 37 H17 -6.1111 -0.0994 1.0511 H 1 noname 0.0575 38 H18 -7.2964 -1.9384 0.5476 H 1 noname 0.0575 39 H19 -7.0768 -2.9178 -1.6710 H 1 noname 0.0353 40 H20 -5.4248 -2.4099 -1.7863 H 1 noname 0.0353 41 H21 2.0987 -8.3884 -4.1696 H 1 noname 0.0536 42 H22 0.5288 -7.5489 -4.1471 H 1 noname 0.0536 43 H23 0.8904 -8.7988 -2.9292 H 1 noname 0.0536 44 H24 -6.4206 -4.5295 0.0126 H 1 noname 0.0575 45 H25 -4.3885 -5.4273 -0.0203 H 1 noname 0.0569 46 H26 -2.9819 -4.7053 -1.9268 H 1 noname 0.0273 47 H27 -3.2636 -3.0451 -1.4125 H 1 noname 0.0273 48 H28 -2.4835 -4.2671 -0.3450 H 1 noname 0.0273 @BOND 1 1 9 1 2 1 17 1 3 2 9 2 4 3 4 1 5 3 5 1 6 3 21 1 7 3 22 1 8 4 6 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 9 1 15 6 27 1 16 6 28 1 17 7 8 2 18 7 29 1 19 8 10 1 20 8 30 1 21 10 11 1 22 10 31 1 23 10 32 1 24 11 13 2 25 11 33 1 26 12 13 1 27 12 14 1 28 12 34 1 29 12 35 1 30 13 36 1 31 14 15 2 32 14 37 1 33 15 16 1 34 15 38 1 35 16 18 1 36 16 39 1 37 16 40 1 38 17 41 1 39 17 42 1 40 17 43 1 41 18 19 2 42 18 44 1 43 19 20 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1 @SUBSTRUCTURE 1 noname 1