@MOLECULE 59444409 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5667 1.3473 -0.8369 O.3 1 noname -0.2688 2 O2 2.0105 -1.3470 1.1561 O.3 1 noname -0.2842 3 C1 1.2324 1.1732 -0.0811 C.3 1 noname 0.0396 4 C2 -0.6016 2.3573 -1.2614 C.3 1 noname 0.0728 5 C3 0.4526 2.5516 -0.1361 C.3 1 noname -0.0159 6 C4 2.0338 0.9481 -1.4293 C.3 1 noname -0.0135 7 C5 0.0286 2.0922 -2.6642 C.3 1 noname -0.0230 8 C6 1.1323 0.9930 -2.7118 C.3 1 noname -0.0434 9 C7 0.2739 0.0435 0.1894 C.2 1 noname -0.0072 10 C8 -1.3756 3.6646 -1.4399 C.3 1 noname -0.0353 11 C9 -1.1246 0.2058 -0.1776 C.2 1 noname 0.0025 12 C10 3.2420 1.9175 -1.5733 C.2 1 noname -0.0847 13 C11 0.7129 -1.1689 0.8290 C.2 1 noname 0.0011 14 C12 -2.0885 -0.7982 0.1450 C.2 1 noname -0.0474 15 C13 4.2885 1.9053 -0.5989 C.3 1 noname -0.0439 16 C14 -1.6228 -1.9928 0.7746 C.2 1 noname -0.0473 17 C15 -0.2552 -2.1771 1.1088 C.2 1 noname -0.0485 18 C16 3.3016 2.7575 -2.6028 C.2 1 noname -0.0918 19 C17 -2.5786 -3.0525 1.0827 C.3 1 noname 0.0078 20 C18 -2.6756 -4.0128 -0.1045 C.3 1 noname -0.0521 21 C19 -3.6773 -5.1234 0.2183 C.3 1 noname -0.0651 22 H1 1.9486 1.2050 0.7565 H 1 noname 0.0361 23 H2 -0.0560 2.7195 0.8132 H 1 noname 0.0302 24 H3 1.1579 3.3509 -0.3640 H 1 noname 0.0302 25 H4 2.4913 -0.0547 -1.3941 H 1 noname 0.0355 26 H5 -0.7595 1.8468 -3.3761 H 1 noname 0.0296 27 H6 0.5284 3.0207 -2.9405 H 1 noname 0.0296 28 H7 0.6682 0.0186 -2.8641 H 1 noname 0.0274 29 H8 1.7554 1.1353 -3.5948 H 1 noname 0.0274 30 H9 -0.6915 4.4513 -1.7582 H 1 noname 0.0260 31 H10 -2.1494 3.5285 -2.1954 H 1 noname 0.0260 32 H11 -1.8373 3.9457 -0.4934 H 1 noname 0.0260 33 H12 -3.0773 -0.6662 -0.0674 H 1 noname 0.0653 34 H13 4.0515 2.6106 0.1976 H 1 noname 0.0276 35 H14 4.3838 0.9034 -0.1806 H 1 noname 0.0276 36 H15 5.2280 2.1928 -1.0711 H 1 noname 0.0276 37 H16 0.0393 -3.0451 1.5564 H 1 noname 0.0653 38 H17 2.5770 2.7659 -3.2774 H 1 noname 0.0537 39 H18 4.0704 3.3744 -2.6944 H 1 noname 0.0537 40 H19 -3.5575 -2.6139 1.2762 H 1 noname 0.0316 41 H20 -2.2442 -3.5982 1.9650 H 1 noname 0.0316 42 H21 2.1233 -2.2235 1.5798 H 1 noname 0.2182 43 H22 -3.0101 -3.4671 -0.9868 H 1 noname 0.0267 44 H23 -1.6967 -4.4514 -0.2980 H 1 noname 0.0267 45 H24 -3.7464 -5.8075 -0.6274 H 1 noname 0.0230 46 H25 -4.6562 -4.6848 0.4118 H 1 noname 0.0230 47 H26 -3.3428 -5.6691 1.1006 H 1 noname 0.0230 @BOND 1 1 4 1 2 1 11 1 3 2 13 1 4 2 42 1 5 3 5 1 6 3 6 1 7 3 9 1 8 3 22 1 9 4 5 1 10 4 7 1 11 4 10 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 12 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 13 2 24 10 30 1 25 10 31 1 26 10 32 1 27 11 14 2 28 12 15 1 29 12 18 2 30 13 17 1 31 14 16 1 32 14 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 17 2 37 16 19 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 20 1 42 19 40 1 43 19 41 1 44 20 21 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 @SUBSTRUCTURE 1 noname 1