@MOLECULE 87748487 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2694 8.4185 11.4923 O.3 1 noname -0.2189 2 O2 -3.3933 8.8461 12.6627 O.2 1 noname -0.2559 3 C1 -3.3420 8.0880 7.2699 C.3 1 noname -0.0532 4 C2 -1.9409 8.1859 6.6632 C.3 1 noname -0.0498 5 C3 -4.3265 7.6023 6.2041 C.3 1 noname -0.0561 6 C4 -1.9584 9.1754 5.4964 C.3 1 noname -0.0350 7 C5 -5.7276 7.5044 6.8108 C.3 1 noname -0.0654 8 C6 -0.6488 9.2669 4.9294 C.2 1 noname -0.0870 9 C7 -0.0136 10.4352 4.9080 C.2 1 noname -0.0859 10 C8 -0.6401 11.5998 5.4520 C.3 1 noname -0.0169 11 C9 0.2356 12.7216 5.3121 C.2 1 noname -0.0844 12 C10 -1.6833 8.9654 10.6814 C.3 1 noname -0.0405 13 C11 -1.5807 10.3184 11.3884 C.3 1 noname -0.0345 14 C12 0.6505 13.3799 6.3907 C.2 1 noname -0.0844 15 C13 0.2209 12.9658 7.6903 C.3 1 noname -0.0169 16 C14 -3.1457 8.6820 10.3323 C.3 1 noname 0.0337 17 C15 -0.2138 10.5832 11.7147 C.2 1 noname -0.0869 18 C16 -0.3253 12.5527 10.3640 C.3 1 noname -0.0169 19 C17 0.3911 11.6599 11.2211 C.2 1 noname -0.0859 20 C18 0.7972 13.8237 8.6787 C.2 1 noname -0.0844 21 C19 0.5340 13.6246 9.9671 C.2 1 noname -0.0844 22 C20 -3.9415 8.6533 11.5560 C.2 1 noname 0.1348 23 H1 -3.6514 9.0691 7.6301 H 1 noname 0.0266 24 H2 -3.3296 7.3830 8.1012 H 1 noname 0.0266 25 H3 -1.6315 7.2047 6.3030 H 1 noname 0.0270 26 H4 -1.2396 8.5319 7.4225 H 1 noname 0.0270 27 H5 -4.3389 8.3072 5.3728 H 1 noname 0.0264 28 H6 -4.0171 6.6212 5.8439 H 1 noname 0.0264 29 H7 -2.6597 8.8294 4.7371 H 1 noname 0.0309 30 H8 -2.2677 10.1565 5.8566 H 1 noname 0.0309 31 H9 -6.4290 7.1584 6.0515 H 1 noname 0.0230 32 H10 -6.0370 8.4855 7.1710 H 1 noname 0.0230 33 H11 -5.7152 6.7995 7.6421 H 1 noname 0.0230 34 H12 -0.2150 8.4606 4.5528 H 1 noname 0.0572 35 H13 0.8931 10.4985 4.5154 H 1 noname 0.0575 36 H14 -1.5696 11.7956 4.9173 H 1 noname 0.0353 37 H15 -0.8558 11.4367 6.5079 H 1 noname 0.0353 38 H16 0.5331 13.0082 4.4124 H 1 noname 0.0575 39 H17 -1.3087 8.1819 11.3401 H 1 noname 0.0275 40 H18 -1.0892 8.9868 9.7678 H 1 noname 0.0275 41 H19 -2.1748 10.2969 12.3020 H 1 noname 0.0310 42 H20 -1.9553 11.1019 10.7296 H 1 noname 0.0310 43 H21 1.2568 14.1565 6.2939 H 1 noname 0.0575 44 H22 -0.8661 13.0229 7.7489 H 1 noname 0.0353 45 H23 0.5410 11.9393 7.8689 H 1 noname 0.0353 46 H24 -3.5204 9.4655 9.6735 H 1 noname 0.0372 47 H25 -3.2189 7.7181 9.8286 H 1 noname 0.0372 48 H26 0.2821 9.9651 12.3080 H 1 noname 0.0572 49 H27 -1.1863 12.9557 10.8973 H 1 noname 0.0353 50 H28 -0.6653 12.0132 9.4800 H 1 noname 0.0353 51 H29 1.3374 11.8433 11.4470 H 1 noname 0.0575 52 H30 1.3921 14.5658 8.4039 H 1 noname 0.0575 53 H31 0.9330 14.2185 10.6513 H 1 noname 0.0575 54 H32 -5.8684 8.8070 12.1636 H 1 noname 0.2213 @BOND 1 1 22 1 2 1 54 1 3 2 22 2 4 3 4 1 5 3 5 1 6 3 23 1 7 3 24 1 8 4 6 1 9 4 25 1 10 4 26 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 31 1 18 7 32 1 19 7 33 1 20 8 9 2 21 8 34 1 22 9 10 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 14 2 28 11 38 1 29 12 13 1 30 12 16 1 31 12 39 1 32 12 40 1 33 13 17 1 34 13 41 1 35 13 42 1 36 14 15 1 37 14 43 1 38 15 20 1 39 15 44 1 40 15 45 1 41 16 22 1 42 16 46 1 43 16 47 1 44 17 19 2 45 17 48 1 46 18 19 1 47 18 21 1 48 18 49 1 49 18 50 1 50 19 51 1 51 20 21 2 52 20 52 1 53 21 53 1 @SUBSTRUCTURE 1 noname 1