@MOLECULE 76964352 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 1.7829 -1.9823 0.2309 O.2 1 noname -0.2630 2 O2 0.5539 -2.8409 3.0396 O.3 1 noname -0.2156 3 O3 1.6801 -4.6801 2.3904 O.2 1 noname -0.2517 4 N1 -0.4198 -1.3545 -0.2118 N.3 1 noname -0.1611 5 N2 -1.7874 -1.4065 0.0478 N.3 1 noname -0.0119 6 C1 0.8903 -4.8154 -0.1142 C.3 1 noname -0.0325 7 C2 0.3419 -3.6535 0.7550 C.3 1 noname 0.1201 8 C3 0.2270 -4.7783 -1.4924 C.3 1 noname -0.0523 9 C4 0.7679 -5.9243 -2.3497 C.3 1 noname -0.0561 10 C5 0.5652 -2.2798 0.2267 C.2 1 noname 0.1504 11 C6 0.8935 -3.7521 2.1032 C.2 1 noname 0.1409 12 C7 0.1046 -5.8872 -3.7280 C.3 1 noname -0.0654 13 C8 -0.0550 -0.1960 -0.9257 C.2 1 noname -0.0131 14 C9 -2.6274 -2.5380 0.0754 C.2 1 noname -0.0271 15 C10 1.0962 0.6021 -0.6447 C.2 1 noname -0.0299 16 C11 -0.8862 0.2368 -1.9966 C.2 1 noname -0.0299 17 C12 1.4999 1.6253 -1.5092 C.2 1 noname -0.0519 18 C13 -0.5264 1.3111 -2.8184 C.2 1 noname -0.0519 19 C14 -3.6103 -2.8529 -0.9018 C.2 1 noname -0.0555 20 C15 -2.6041 -3.2697 1.2684 C.2 1 noname -0.0555 21 C16 0.7049 1.9613 -2.6149 C.2 1 noname -0.0609 22 C17 -4.4498 -3.9819 -0.7435 C.2 1 noname -0.0619 23 C18 -3.4064 -4.4133 1.3999 C.2 1 noname -0.0619 24 C19 -4.2931 -4.8136 0.3760 C.2 1 noname -0.0829 25 H1 0.6695 -5.7667 0.3698 H 1 noname 0.0280 26 H2 1.9690 -4.7069 -0.2271 H 1 noname 0.0280 27 H3 -0.7357 -3.8161 0.7761 H 1 noname 0.0506 28 H4 -0.8517 -4.8868 -1.3795 H 1 noname 0.0267 29 H5 0.4478 -3.8269 -1.9764 H 1 noname 0.0267 30 H6 0.5471 -6.8757 -1.8657 H 1 noname 0.0264 31 H7 1.8466 -5.8158 -2.4626 H 1 noname 0.0264 32 H8 0.4900 -6.7037 -4.3387 H 1 noname 0.0230 33 H9 -0.9741 -5.9957 -3.6151 H 1 noname 0.0230 34 H10 0.3254 -4.9359 -4.2120 H 1 noname 0.0230 35 H11 -2.0070 -0.7998 0.8404 H 1 noname 0.1486 36 H12 1.6415 0.4551 0.2037 H 1 noname 0.0639 37 H13 -1.7857 -0.2438 -2.1854 H 1 noname 0.0639 38 H14 2.3546 2.1338 -1.3339 H 1 noname 0.0623 39 H15 -1.1460 1.6139 -3.5544 H 1 noname 0.0623 40 H16 -3.7507 -2.2194 -1.6880 H 1 noname 0.0639 41 H17 -1.9657 -2.9830 2.0260 H 1 noname 0.0639 42 H18 1.0290 2.6796 -3.2545 H 1 noname 0.0622 43 H19 -5.1428 -4.2100 -1.4425 H 1 noname 0.0623 44 H20 -3.3006 -4.9713 2.2282 H 1 noname 0.0623 45 H21 -4.7816 -5.7036 0.4408 H 1 noname 0.0622 46 H22 0.5296 -3.0961 3.9855 H 1 noname 0.2213 @BOND 1 1 10 2 2 2 11 1 3 2 46 1 4 3 11 2 5 4 5 1 6 4 10 1 7 4 13 1 8 5 14 1 9 5 35 1 10 6 7 1 11 6 8 1 12 6 25 1 13 6 26 1 14 7 10 1 15 7 11 1 16 7 27 1 17 8 9 1 18 8 28 1 19 8 29 1 20 9 12 1 21 9 30 1 22 9 31 1 23 12 32 1 24 12 33 1 25 12 34 1 26 13 15 2 27 13 16 1 28 14 19 2 29 14 20 1 30 15 17 1 31 15 36 1 32 16 18 2 33 16 37 1 34 17 21 2 35 17 38 1 36 18 21 1 37 18 39 1 38 19 22 1 39 19 40 1 40 20 23 2 41 20 41 1 42 21 42 1 43 22 24 2 44 22 43 1 45 23 24 1 46 23 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1