@MOLECULE 72710719 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4508 0.5354 1.9338 O.2 1 noname -0.2940 2 N1 3.1865 -1.6553 0.8266 N.3 1 noname -0.3090 3 C1 -0.7874 -1.2204 0.3227 C.3 1 noname 0.0824 4 C2 0.6050 -2.0130 0.5484 C.3 1 noname -0.0106 5 C3 1.8322 -1.0171 0.7446 C.3 1 noname 0.0018 6 C4 -0.6038 -0.2501 -0.8743 C.2 1 noname -0.0470 7 C5 -1.8950 -2.2085 -0.0854 C.2 1 noname -0.0470 8 C6 -1.1800 -0.4220 1.5932 C.2 1 noname 0.1434 9 C7 0.6577 -3.1254 1.6543 C.3 1 noname -0.0597 10 C8 -2.3748 -0.5863 2.4577 C.3 1 noname 0.0045 11 C9 -1.3825 0.9396 -0.9486 C.2 1 noname -0.0521 12 C10 -2.3198 -3.2114 0.8305 C.2 1 noname -0.0521 13 C11 0.2214 -0.5233 -2.0198 C.2 1 noname -0.0521 14 C12 -2.5943 -2.2003 -1.3436 C.2 1 noname -0.0521 15 C13 4.2800 -0.7212 1.1925 C.3 1 noname -0.0136 16 C14 3.6582 -2.3809 -0.3754 C.3 1 noname -0.0136 17 C15 -3.4472 0.5013 2.2779 C.3 1 noname -0.0584 18 C16 -1.2730 1.8499 -2.0085 C.2 1 noname -0.0592 19 C17 -3.2348 -4.2171 0.5071 C.2 1 noname -0.0592 20 C18 0.3568 0.3956 -3.0832 C.2 1 noname -0.0592 21 C19 -3.5836 -3.1403 -1.6411 C.2 1 noname -0.0592 22 C20 -0.3993 1.5803 -3.0763 C.2 1 noname -0.0613 23 C21 -3.9031 -4.1565 -0.7234 C.2 1 noname -0.0613 24 H1 0.7806 -2.6029 -0.3545 H 1 noname 0.0330 25 H2 1.6196 -0.4877 1.6772 H 1 noname 0.0433 26 H3 1.8487 -0.2342 -0.0191 H 1 noname 0.0433 27 H4 1.6769 -3.4763 1.8500 H 1 noname 0.0234 28 H5 0.0991 -4.0004 1.3286 H 1 noname 0.0234 29 H6 0.2598 -2.7278 2.5880 H 1 noname 0.0234 30 H7 -2.8183 -1.5664 2.2821 H 1 noname 0.0344 31 H8 -2.0514 -0.4769 3.4928 H 1 noname 0.0344 32 H9 -1.9503 -3.2450 1.7834 H 1 noname 0.0625 33 H10 -2.0568 1.1756 -0.2227 H 1 noname 0.0625 34 H11 -2.4019 -1.5105 -2.0714 H 1 noname 0.0625 35 H12 0.7694 -1.3817 -2.1118 H 1 noname 0.0625 36 H13 4.6486 -2.7942 -0.1849 H 1 noname 0.0394 37 H14 2.9652 -3.1898 -0.6067 H 1 noname 0.0394 38 H15 3.7078 -1.6925 -1.2191 H 1 noname 0.0394 39 H16 5.2245 -1.2640 1.2295 H 1 noname 0.0394 40 H17 4.0733 -0.2848 2.1698 H 1 noname 0.0394 41 H18 4.3454 0.0715 0.4472 H 1 noname 0.0394 42 H19 -4.2832 0.3016 2.9483 H 1 noname 0.0235 43 H20 -3.7997 0.4971 1.2465 H 1 noname 0.0235 44 H21 -3.0189 1.4760 2.5115 H 1 noname 0.0235 45 H22 -1.8552 2.6968 -2.0025 H 1 noname 0.0622 46 H23 -3.4290 -4.9621 1.1890 H 1 noname 0.0622 47 H24 0.9885 0.1924 -3.8654 H 1 noname 0.0622 48 H25 -4.1056 -3.0514 -2.5266 H 1 noname 0.0622 49 H26 -0.3257 2.2436 -3.8582 H 1 noname 0.0622 50 H27 -4.6283 -4.8406 -0.9363 H 1 noname 0.0622 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 4 9 1 11 4 24 1 12 5 25 1 13 5 26 1 14 6 11 2 15 6 13 1 16 7 12 2 17 7 14 1 18 8 10 1 19 9 27 1 20 9 28 1 21 9 29 1 22 10 17 1 23 10 30 1 24 10 31 1 25 11 18 1 26 11 33 1 27 12 19 1 28 12 32 1 29 13 20 2 30 13 35 1 31 14 21 2 32 14 34 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 42 1 40 17 43 1 41 17 44 1 42 18 22 2 43 18 45 1 44 19 23 2 45 19 46 1 46 20 22 1 47 20 47 1 48 21 23 1 49 21 48 1 50 22 49 1 51 23 50 1 @SUBSTRUCTURE 1 noname 1