@MOLECULE 91667684 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.9655 -0.8793 1.5613 O.3 1 noname -0.3872 2 O2 -0.5855 -3.0881 -5.8426 O.3 1 noname -0.3930 3 O3 3.3563 4.7096 1.7063 O.3 1 noname -0.2868 4 N1 0.1962 -0.3593 -2.0660 N.3 1 noname -0.2968 5 C1 0.0584 1.2032 0.4325 C.3 1 noname 0.0415 6 C2 0.1819 -0.3921 0.4575 C.3 1 noname 0.0903 7 C3 0.9642 -0.7866 -0.8208 C.3 1 noname 0.0434 8 C4 -0.6661 1.6799 -0.8739 C.3 1 noname -0.0278 9 C5 -0.9214 1.7584 1.5303 C.3 1 noname -0.0406 10 C6 -1.1924 -1.1281 0.6779 C.3 1 noname -0.0217 11 C7 1.4698 1.7919 0.4514 C.2 1 noname -0.0434 12 C8 -0.1268 1.0765 -2.1986 C.3 1 noname -0.0004 13 C9 2.4440 -0.2498 -0.7814 C.3 1 noname 0.0158 14 C10 -1.4553 0.7264 2.5561 C.3 1 noname -0.0522 15 C11 -2.0165 -0.5560 1.8760 C.3 1 noname -0.0504 16 C12 2.5733 1.0889 -0.1908 C.2 1 noname -0.0640 17 C13 0.7751 -0.7826 -3.3742 C.3 1 noname 0.0017 18 C14 0.9827 -2.2975 -3.3267 C.3 1 noname -0.0237 19 C15 1.7655 3.0348 1.0962 C.2 1 noname -0.0295 20 C16 1.4808 -2.9506 -4.5993 C.3 1 noname -0.0228 21 C17 -0.3346 -3.0705 -3.4407 C.3 1 noname -0.0228 22 C18 0.1371 -3.6771 -4.7715 C.3 1 noname 0.0547 23 C19 3.8951 1.6014 -0.2208 C.2 1 noname -0.0521 24 C20 3.0885 3.5411 1.0854 C.2 1 noname -0.0072 25 C21 4.1404 2.8398 0.4315 C.2 1 noname -0.0360 26 H1 1.0395 -1.8788 -0.7570 H 1 noname 0.0500 27 H2 -1.7342 1.4785 -0.7913 H 1 noname 0.0290 28 H3 -0.6137 2.7671 -0.9321 H 1 noname 0.0290 29 H4 -1.7610 2.2592 1.0482 H 1 noname 0.0277 30 H5 -0.4229 2.5635 2.0701 H 1 noname 0.0277 31 H6 -1.7870 -1.0681 -0.2336 H 1 noname 0.0297 32 H7 -1.0223 -2.1951 0.8214 H 1 noname 0.0297 33 H8 -0.8672 1.2110 -2.9872 H 1 noname 0.0431 34 H9 0.8010 1.5859 -2.4592 H 1 noname 0.0431 35 H10 2.8550 -0.2427 -1.7909 H 1 noname 0.0333 36 H11 3.0853 -0.9084 -0.1957 H 1 noname 0.0333 37 H12 -2.2351 1.1869 3.1626 H 1 noname 0.0267 38 H13 -0.6025 0.4138 3.1587 H 1 noname 0.0267 39 H14 -3.0440 -0.3788 1.5585 H 1 noname 0.0267 40 H15 -2.0498 -1.3097 2.6627 H 1 noname 0.0267 41 H16 0.0792 -0.5362 -4.1762 H 1 noname 0.0433 42 H17 1.7326 -0.2777 -3.5018 H 1 noname 0.0433 43 H18 1.5720 -2.6117 -2.4652 H 1 noname 0.0317 44 H19 1.0067 -1.8578 1.5259 H 1 noname 0.2109 45 H20 1.0237 3.5561 1.5636 H 1 noname 0.0653 46 H21 1.5877 -2.1950 -5.3776 H 1 noname 0.0296 47 H22 2.3103 -3.6356 -4.4242 H 1 noname 0.0296 48 H23 -1.1504 -2.3725 -3.6285 H 1 noname 0.0296 49 H24 -0.4570 -3.8165 -2.6554 H 1 noname 0.0296 50 H25 0.2639 -4.7588 -4.8142 H 1 noname 0.0600 51 H26 4.6448 1.0979 -0.6948 H 1 noname 0.0626 52 H27 5.0824 3.2312 0.4310 H 1 noname 0.0650 53 H28 -1.4421 -3.5513 -5.9524 H 1 noname 0.2104 54 H29 4.3083 4.9206 1.6088 H 1 noname 0.2181 @BOND 1 6 1 1 2 1 44 1 3 2 22 1 4 2 53 1 5 3 24 1 6 3 54 1 7 4 7 1 8 4 12 1 9 4 17 1 10 5 6 1 11 5 8 1 12 5 9 1 13 5 11 1 14 6 7 1 15 6 10 1 16 7 13 1 17 7 26 1 18 8 12 1 19 8 27 1 20 8 28 1 21 9 14 1 22 9 29 1 23 9 30 1 24 10 15 1 25 10 31 1 26 10 32 1 27 11 16 2 28 11 19 1 29 12 33 1 30 12 34 1 31 13 16 1 32 13 35 1 33 13 36 1 34 14 15 1 35 14 37 1 36 14 38 1 37 15 39 1 38 15 40 1 39 16 23 1 40 17 18 1 41 17 41 1 42 17 42 1 43 18 20 1 44 18 21 1 45 18 43 1 46 19 24 2 47 19 45 1 48 20 22 1 49 20 46 1 50 20 47 1 51 21 22 1 52 21 48 1 53 21 49 1 54 22 50 1 55 23 25 2 56 23 51 1 57 24 25 1 58 25 52 1 @SUBSTRUCTURE 1 noname 1