@MOLECULE 76960557 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6960 -0.4753 0.3609 O.2 1 noname -0.2698 2 N1 -3.0803 -2.3740 2.1231 N.3 1 noname -0.2921 3 N2 -0.8602 -1.3037 -0.6258 N.3 1 noname -0.1374 4 C1 -3.4880 -1.2552 4.4007 C.3 1 noname -0.0285 5 C2 -2.9128 -0.7970 5.7515 C.3 1 noname -0.0489 6 C3 -3.4771 0.2377 4.7650 C.3 1 noname -0.0489 7 C4 -2.4529 -1.8039 3.3579 C.3 1 noname 0.0018 8 C5 -2.0484 -2.6470 1.0505 C.3 1 noname 0.0842 9 C6 -4.1517 -3.3781 2.3631 C.3 1 noname -0.0010 10 C7 -2.4311 -3.7785 0.0537 C.3 1 noname -0.0289 11 C8 -4.7632 -4.0209 1.1069 C.3 1 noname -0.0403 12 C9 -3.9506 -3.8479 -0.1928 C.3 1 noname -0.0501 13 C10 -1.8643 -1.3986 0.2566 C.2 1 noname 0.1379 14 C11 -0.4758 -0.2658 -1.4525 C.2 1 noname -0.0368 15 C12 -0.5862 1.1167 -1.1267 C.2 1 noname -0.0366 16 C13 0.1246 -0.6235 -2.7171 C.2 1 noname -0.0366 17 C14 -0.2381 2.0950 -2.0783 C.2 1 noname -0.0703 18 C15 0.4722 0.3984 -3.6287 C.2 1 noname -0.0703 19 C16 -0.9483 1.7115 0.1698 C.3 1 noname 0.0053 20 C17 0.3921 -2.0026 -3.1741 C.3 1 noname 0.0053 21 C18 0.2866 1.7446 -3.3240 C.2 1 noname -0.0661 22 H1 -4.4703 -1.7004 4.4755 H 1 noname 0.0316 23 H2 -4.4542 0.6670 5.0003 H 1 noname 0.0270 24 H3 -2.7188 0.8601 4.2979 H 1 noname 0.0270 25 H4 -3.5143 -1.0379 6.6323 H 1 noname 0.0270 26 H5 -1.8266 -0.8128 5.8392 H 1 noname 0.0270 27 H6 -1.7794 -0.9930 3.0611 H 1 noname 0.0433 28 H7 -1.8280 -2.5706 3.8348 H 1 noname 0.0433 29 H8 -1.0777 -2.9355 1.5095 H 1 noname 0.0564 30 H9 -5.0140 -2.9128 2.8035 H 1 noname 0.0430 31 H10 -3.7617 -4.1390 3.0525 H 1 noname 0.0430 32 H11 -1.9408 -3.6446 -0.9028 H 1 noname 0.0287 33 H12 -2.0540 -4.7208 0.4483 H 1 noname 0.0287 34 H13 -5.7666 -3.6068 0.9207 H 1 noname 0.0279 35 H14 -4.8761 -5.0923 1.3470 H 1 noname 0.0279 36 H15 -4.2764 -2.9421 -0.7274 H 1 noname 0.0268 37 H16 -4.1336 -4.7247 -0.8115 H 1 noname 0.0268 38 H17 -0.3531 -2.1314 -0.7229 H 1 noname 0.1371 39 H18 -0.3216 3.1018 -1.8917 H 1 noname 0.0625 40 H19 0.8575 0.2059 -4.5574 H 1 noname 0.0625 41 H20 -0.7021 1.0486 1.0085 H 1 noname 0.0280 42 H21 -2.0155 1.9327 0.1827 H 1 noname 0.0280 43 H22 -0.4590 2.6813 0.2603 H 1 noname 0.0280 44 H23 -0.5447 -2.5577 -3.2220 H 1 noname 0.0280 45 H24 0.8493 -1.9754 -4.1632 H 1 noname 0.0280 46 H25 1.0692 -2.4924 -2.4742 H 1 noname 0.0280 47 H26 0.5262 2.4898 -3.9975 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 7 1 3 2 8 1 4 2 9 1 5 3 13 1 6 3 14 1 7 3 38 1 8 4 5 1 9 4 6 1 10 4 7 1 11 4 22 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 23 1 16 6 24 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 13 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 12 1 26 10 32 1 27 10 33 1 28 11 12 1 29 11 34 1 30 11 35 1 31 12 36 1 32 12 37 1 33 14 15 2 34 14 16 1 35 15 17 1 36 15 19 1 37 16 18 2 38 16 20 1 39 17 21 2 40 17 39 1 41 18 21 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 @SUBSTRUCTURE 1 noname 1