@MOLECULE 119057413 61 62 1 SMALL USER_CHARGES @ATOM 1 O1 2.6047 2.0978 0.0267 O.3 1 noname -0.3435 2 O2 -0.2666 1.1880 2.1034 O.3 1 noname -0.3723 3 O3 0.0667 2.0380 -2.2415 O.2 1 noname -0.2798 4 O4 1.7115 -0.6269 -2.1956 O.2 1 noname -0.2851 5 O5 2.1309 4.5764 3.6610 O.3 1 noname -0.3961 6 O6 14.3546 2.6743 -2.2867 O.3 1 noname -0.2093 7 O7 12.7959 1.0446 -2.4763 O.2 1 noname -0.2575 8 O8 10.0890 5.7251 -1.5098 O.3 1 noname -0.3921 9 N1 -0.1419 2.2808 0.0392 N.3 1 noname -0.0442 10 C1 1.7609 1.2210 0.7530 C.3 1 noname 0.1474 11 C2 1.7606 1.2340 -0.7576 C.3 1 noname 0.2343 12 C3 0.5398 2.0095 1.2689 C.3 1 noname 0.1544 13 C4 0.4902 1.8625 -1.0779 C.2 1 noname 0.0678 14 C5 0.8762 3.3463 1.9929 C.3 1 noname 0.0161 15 C6 2.4433 0.2000 -1.5946 C.2 1 noname 0.1171 16 C7 1.9130 3.2758 3.1312 C.3 1 noname 0.0473 17 C8 3.8413 0.1644 -1.7050 C.2 1 noname 0.0424 18 C9 4.4985 -1.1399 -1.7517 C.3 1 noname -0.0361 19 C10 4.5102 1.3451 -1.6990 C.2 1 noname -0.0288 20 C11 5.8053 1.5674 -1.4398 C.2 1 noname -0.0547 21 C12 6.3495 2.7991 -1.3253 C.2 1 noname -0.0571 22 C13 7.7026 2.8854 -1.2355 C.2 1 noname -0.0547 23 C14 8.2210 3.6165 -0.0914 C.3 1 noname -0.0398 24 C15 8.4310 2.2154 -2.1789 C.2 1 noname -0.0526 25 C16 9.7769 1.8993 -2.1372 C.2 1 noname -0.0443 26 C17 10.0572 0.4801 -1.9484 C.3 1 noname -0.0397 27 C18 10.6390 2.9446 -2.3134 C.2 1 noname -0.0111 28 C19 11.9833 3.2200 -2.0841 C.2 1 noname 0.0440 29 C20 12.3026 4.5224 -1.7855 C.2 1 noname -0.0033 30 C21 13.0173 2.2735 -2.2607 C.2 1 noname 0.0985 31 C22 11.5191 5.7290 -1.5783 C.3 1 noname 0.0624 32 C23 15.4733 2.0052 -2.8722 C.3 1 noname 0.0457 33 H1 2.3668 0.5408 1.3594 H 1 noname 0.0690 34 H2 -0.9885 2.7485 0.0030 H 1 noname 0.1341 35 H3 -0.0427 3.7987 2.3659 H 1 noname 0.0335 36 H4 1.2984 4.0356 1.2616 H 1 noname 0.0335 37 H5 -1.1099 1.6478 2.2978 H 1 noname 0.2126 38 H6 1.5433 2.6198 3.9193 H 1 noname 0.0565 39 H7 2.8434 2.8562 2.7486 H 1 noname 0.0565 40 H8 5.0489 -1.2361 -2.6876 H 1 noname 0.0281 41 H9 3.7476 -1.9275 -1.6891 H 1 noname 0.0281 42 H10 5.1892 -1.2289 -0.9132 H 1 noname 0.0281 43 H11 3.9851 2.1730 -1.8674 H 1 noname 0.0626 44 H12 2.7904 4.5283 4.3843 H 1 noname 0.2100 45 H13 6.4002 0.7738 -1.3418 H 1 noname 0.0622 46 H14 5.7713 3.6236 -1.3325 H 1 noname 0.0625 47 H15 7.8540 4.6425 -0.1193 H 1 noname 0.0279 48 H16 7.8872 3.1361 0.8283 H 1 noname 0.0279 49 H17 9.3104 3.6192 -0.1252 H 1 noname 0.0279 50 H18 7.9290 1.8718 -2.9795 H 1 noname 0.0628 51 H19 9.6224 -0.0887 -2.7703 H 1 noname 0.0279 52 H20 9.6230 0.1463 -1.0059 H 1 noname 0.0279 53 H21 11.1355 0.3223 -1.9277 H 1 noname 0.0279 54 H22 10.1973 3.7188 -2.7622 H 1 noname 0.0633 55 H23 13.2659 4.7591 -1.7153 H 1 noname 0.0608 56 H24 11.8473 6.4996 -2.2757 H 1 noname 0.0608 57 H25 11.8838 6.1325 -0.6337 H 1 noname 0.0608 58 H26 9.7664 6.6392 -1.3659 H 1 noname 0.2104 59 H27 16.3752 2.5954 -2.7101 H 1 noname 0.0536 60 H28 15.3053 1.8848 -3.9424 H 1 noname 0.0536 61 H29 15.5927 1.0250 -2.4105 H 1 noname 0.0536 @BOND 1 1 10 1 2 1 11 1 3 12 2 1 4 2 37 1 5 3 13 2 6 4 15 2 7 5 16 1 8 5 44 1 9 6 30 1 10 6 32 1 11 7 30 2 12 8 31 1 13 8 58 1 14 9 12 1 15 9 13 1 16 9 34 1 17 10 11 1 18 10 12 1 19 10 33 1 20 11 13 1 21 11 15 1 22 12 14 1 23 14 16 1 24 14 35 1 25 14 36 1 26 15 17 1 27 16 38 1 28 16 39 1 29 17 18 1 30 17 19 2 31 18 40 1 32 18 41 1 33 18 42 1 34 19 20 1 35 19 43 1 36 20 21 2 37 20 45 1 38 21 22 1 39 21 46 1 40 22 23 1 41 22 24 2 42 23 47 1 43 23 48 1 44 23 49 1 45 24 25 1 46 24 50 1 47 25 26 1 48 25 27 2 49 26 51 1 50 26 52 1 51 26 53 1 52 27 28 1 53 27 54 1 54 28 29 2 55 28 30 1 56 29 31 1 57 29 55 1 58 31 56 1 59 31 57 1 60 32 59 1 61 32 60 1 62 32 61 1 @SUBSTRUCTURE 1 noname 1