@MOLECULE 71316735 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3073 -4.3077 2.2928 O.3 1 noname -0.3727 2 O2 2.9269 -4.3587 4.7965 O.3 1 noname -0.2160 3 O3 1.1440 -3.9109 3.4954 O.2 1 noname -0.2522 4 N1 -3.9356 -1.7664 0.7943 N.3 1 noname -0.2978 5 C1 -2.7551 -0.8840 0.7497 C.3 1 noname 0.0013 6 C2 -4.2741 -1.7361 2.2530 C.3 1 noname 0.0245 7 C3 -3.7332 -3.1093 0.1338 C.3 1 noname 0.0245 8 C4 -1.9617 -0.7127 -0.5559 C.3 1 noname -0.0274 9 C5 -4.4557 -4.2931 0.8334 C.3 1 noname 0.0679 10 C6 -4.0837 -3.0688 3.0502 C.3 1 noname 0.0679 11 C7 -0.7164 0.1543 -0.2962 C.3 1 noname 0.0077 12 C8 -2.8876 -0.0693 -1.5960 C.3 1 noname -0.0610 13 C9 -2.6857 -3.0961 3.6714 C.3 1 noname -0.0374 14 C10 -3.9458 -5.6149 0.2557 C.3 1 noname -0.0374 15 C11 0.2637 -0.4591 0.6314 C.2 1 noname -0.0568 16 C12 2.9052 -2.3585 3.4095 C.3 1 noname 0.0754 17 C13 2.0107 -1.7025 2.4602 C.2 1 noname -0.0555 18 C14 0.1852 -0.1127 2.0213 C.2 1 noname -0.0620 19 C15 1.2260 -1.4048 0.1427 C.2 1 noname -0.0620 20 C16 1.0683 -0.7499 2.9517 C.2 1 noname -0.0541 21 C17 2.1133 -2.0403 1.0704 C.2 1 noname -0.0541 22 C18 4.2230 -2.7042 2.7132 C.3 1 noname -0.0463 23 C19 3.1805 -1.4179 4.5844 C.3 1 noname -0.0463 24 C20 2.2794 -3.5822 3.9020 C.2 1 noname 0.1401 25 H1 -3.0192 0.0966 1.1456 H 1 noname 0.0433 26 H2 -2.0523 -1.3245 1.4569 H 1 noname 0.0433 27 H3 -1.6276 -1.6879 -0.9149 H 1 noname 0.0316 28 H4 -4.0512 -3.0537 -0.9073 H 1 noname 0.0457 29 H5 -2.6619 -3.3058 0.1772 H 1 noname 0.0457 30 H6 -5.2958 -1.3787 2.3815 H 1 noname 0.0457 31 H7 -3.6475 -0.9860 2.7355 H 1 noname 0.0457 32 H8 -5.5194 -4.1569 0.6383 H 1 noname 0.0613 33 H9 -4.7467 -3.0599 3.9153 H 1 noname 0.0613 34 H10 -1.0243 1.1257 0.0908 H 1 noname 0.0319 35 H11 -0.2335 0.2353 -1.2700 H 1 noname 0.0319 36 H12 -2.3458 0.0624 -2.5326 H 1 noname 0.0234 37 H13 -3.7503 -0.7143 -1.7629 H 1 noname 0.0234 38 H14 -3.2245 0.9011 -1.2316 H 1 noname 0.0234 39 H15 -4.0560 -5.6040 -0.8287 H 1 noname 0.0257 40 H16 -2.5198 -2.1770 4.2334 H 1 noname 0.0257 41 H17 -2.6026 -3.9517 4.3416 H 1 noname 0.0257 42 H18 -1.9389 -3.1791 2.8819 H 1 noname 0.0257 43 H19 -4.5239 -6.4402 0.6714 H 1 noname 0.0257 44 H20 -2.8942 -5.7422 0.5128 H 1 noname 0.0257 45 H21 -0.4916 0.5792 2.3432 H 1 noname 0.0625 46 H22 1.2775 -1.6218 -0.8526 H 1 noname 0.0625 47 H23 1.0245 -0.5273 3.9461 H 1 noname 0.0625 48 H24 2.8037 -2.7190 0.7491 H 1 noname 0.0625 49 H25 4.8908 -3.1940 3.4219 H 1 noname 0.0245 50 H26 4.0268 -3.3743 1.8762 H 1 noname 0.0245 51 H27 4.6902 -1.7906 2.3455 H 1 noname 0.0245 52 H28 3.8483 -1.9077 5.2931 H 1 noname 0.0245 53 H29 2.2417 -1.1717 5.0804 H 1 noname 0.0245 54 H30 3.6478 -0.5044 4.2167 H 1 noname 0.0245 55 H31 2.7717 -5.3262 4.8085 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 10 1 3 2 24 1 4 2 55 1 5 3 24 2 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 25 1 11 5 26 1 12 6 10 1 13 6 30 1 14 6 31 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 11 1 19 8 12 1 20 8 27 1 21 9 14 1 22 9 32 1 23 10 13 1 24 10 33 1 25 11 15 1 26 11 34 1 27 11 35 1 28 12 36 1 29 12 37 1 30 12 38 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 39 1 35 14 43 1 36 14 44 1 37 15 18 2 38 15 19 1 39 16 17 1 40 16 22 1 41 16 23 1 42 16 24 1 43 17 20 2 44 17 21 1 45 18 20 1 46 18 45 1 47 19 21 2 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 23 54 1 @SUBSTRUCTURE 1 noname 1