@MOLECULE 70695641 52 53 1 SMALL USER_CHARGES @ATOM 1 N1 0.3450 -1.3620 -1.9543 N.3 1 noname 0.0000 2 C1 0.5479 6.3660 -0.8691 C.3 1 noname 0.0000 3 C2 0.7841 4.8792 -1.1424 C.3 1 noname 0.0000 4 C3 -0.5246 4.1107 -0.9482 C.3 1 noname 0.0000 5 C4 0.1301 -0.0094 -1.7056 C.2 1 noname 0.0000 6 C5 -0.2991 2.6920 -1.2090 C.2 1 noname 0.0000 7 C6 0.0578 6.5486 0.5688 C.2 1 noname 0.0000 8 C7 1.7460 -1.5748 -2.3140 C.3 1 noname 0.0000 9 C8 0.0272 -2.1346 -0.7545 C.3 1 noname 0.0000 10 C9 -0.5125 -1.7973 -3.0556 C.3 1 noname 0.0000 11 C10 0.2948 0.4959 -0.4212 C.2 1 noname 0.0000 12 C11 -0.2493 0.8361 -2.7417 C.2 1 noname 0.0000 13 C12 1.7967 7.0993 -1.0544 C.3 1 noname 0.0000 14 C13 0.0802 1.8466 -0.1729 C.2 1 noname 0.0000 15 C14 -0.4639 2.1867 -2.4934 C.2 1 noname 0.0000 16 C15 -1.1814 7.1293 0.8122 C.2 1 noname 0.0000 17 C16 0.8517 6.1338 1.6316 C.2 1 noname 0.0000 18 C17 -0.8327 6.8804 3.1813 C.2 1 noname 0.0000 19 C18 -1.6266 7.2952 2.1184 C.2 1 noname 0.0000 20 C19 0.4065 6.2997 2.9379 C.2 1 noname 0.0000 21 C20 -1.3004 7.0547 4.5534 C.3 1 noname 0.0000 22 C21 -0.8445 8.4176 5.0783 C.3 1 noname 0.0000 23 H1 -0.2036 6.7475 -1.5603 H 1 noname 0.0000 24 H2 1.1333 4.7491 -2.1667 H 1 noname 0.0000 25 H3 1.5356 4.4976 -0.4512 H 1 noname 0.0000 26 H4 -1.2760 4.4923 -1.6394 H 1 noname 0.0000 27 H5 -0.8737 4.2408 0.0762 H 1 noname 0.0000 28 H6 1.9143 -2.6340 -2.5088 H 1 noname 0.0000 29 H7 1.9829 -0.9988 -3.2086 H 1 noname 0.0000 30 H8 2.3852 -1.2503 -1.4930 H 1 noname 0.0000 31 H9 0.1954 -3.1938 -0.9492 H 1 noname 0.0000 32 H10 -1.0174 -1.9760 -0.4863 H 1 noname 0.0000 33 H11 0.6664 -1.8101 0.0665 H 1 noname 0.0000 34 H12 -0.3442 -2.8565 -3.2503 H 1 noname 0.0000 35 H13 -1.5570 -1.6387 -2.7874 H 1 noname 0.0000 36 H14 -0.2755 -1.2213 -3.9501 H 1 noname 0.0000 37 H15 0.5732 -0.1245 0.3390 H 1 noname 0.0000 38 H16 -0.3702 0.4653 -3.6842 H 1 noname 0.0000 39 H17 1.6284 8.1585 -0.8597 H 1 noname 0.0000 40 H18 2.1458 6.9692 -2.0788 H 1 noname 0.0000 41 H19 2.5481 6.7177 -0.3632 H 1 noname 0.0000 42 H20 0.2012 2.2174 0.7696 H 1 noname 0.0000 43 H21 -0.7423 2.8071 -3.2536 H 1 noname 0.0000 44 H22 -1.7640 7.4337 0.0322 H 1 noname 0.0000 45 H23 1.7611 5.7076 1.4530 H 1 noname 0.0000 46 H24 -2.5360 7.7214 2.2971 H 1 noname 0.0000 47 H25 0.9891 5.9953 3.7178 H 1 noname 0.0000 48 H26 -2.3889 7.0023 4.5756 H 1 noname 0.0000 49 H27 -0.8857 6.2662 5.1815 H 1 noname 0.0000 50 H28 -1.1937 8.5477 6.1026 H 1 noname 0.0000 51 H29 -1.2592 9.2061 4.4502 H 1 noname 0.0000 52 H30 0.2440 8.4700 5.0560 H 1 noname 0.0000 @BOND 1 1 5 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 7 1 7 2 13 1 8 2 23 1 9 3 4 1 10 3 24 1 11 3 25 1 12 4 6 1 13 4 26 1 14 4 27 1 15 5 11 2 16 5 12 1 17 6 14 2 18 6 15 1 19 7 16 2 20 7 17 1 21 8 28 1 22 8 29 1 23 8 30 1 24 9 31 1 25 9 32 1 26 9 33 1 27 10 34 1 28 10 35 1 29 10 36 1 30 11 14 1 31 11 37 1 32 12 15 2 33 12 38 1 34 13 39 1 35 13 40 1 36 13 41 1 37 14 42 1 38 15 43 1 39 16 19 1 40 16 44 1 41 17 20 2 42 17 45 1 43 18 19 2 44 18 20 1 45 18 21 1 46 19 46 1 47 20 47 1 48 21 22 1 49 21 48 1 50 21 49 1 51 22 50 1 52 22 51 1 53 22 52 1 @SUBSTRUCTURE 1 noname 1