@MOLECULE 76961262 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6799 -2.1638 0.6132 O.3 1 noname 0.0000 2 N1 1.3190 -5.2298 1.0496 N.3 1 noname 0.0000 3 C1 0.3119 -4.2221 1.3781 C.3 1 noname 0.0000 4 C2 0.2982 -3.1425 0.2941 C.3 1 noname 0.0000 5 C3 1.3321 -6.2615 2.0854 C.3 1 noname 0.0000 6 C4 2.6350 -4.5973 0.9750 C.3 1 noname 0.0000 7 C5 0.9969 -5.8382 -0.2402 C.3 1 noname 0.0000 8 C6 -0.6926 -1.1617 -0.3929 C.3 1 noname 0.0000 9 C7 -1.7465 -0.1072 -0.0491 C.3 1 noname 0.0000 10 C8 0.6216 -0.5301 -0.4674 C.2 1 noname 0.0000 11 C9 -3.0607 -0.7388 0.0254 C.2 1 noname 0.0000 12 C10 1.4162 -0.4429 0.6698 C.2 1 noname 0.0000 13 C11 1.0782 -0.0161 -1.6754 C.2 1 noname 0.0000 14 C12 -4.1827 0.0247 0.3260 C.2 1 noname 0.0000 15 C13 -3.1899 -2.1036 -0.2044 C.2 1 noname 0.0000 16 C14 2.6674 0.1584 0.5989 C.2 1 noname 0.0000 17 C15 2.3294 0.5852 -1.7463 C.2 1 noname 0.0000 18 C16 3.1240 0.6725 -0.6091 C.2 1 noname 0.0000 19 C17 -5.4339 -0.5766 0.3969 C.2 1 noname 0.0000 20 C18 -4.4411 -2.7049 -0.1335 C.2 1 noname 0.0000 21 C19 -5.5631 -1.9414 0.1671 C.2 1 noname 0.0000 22 H1 -0.6692 -4.6937 1.4337 H 1 noname 0.0000 23 H2 0.5520 -3.7685 2.3397 H 1 noname 0.0000 24 H3 0.0581 -3.5961 -0.6675 H 1 noname 0.0000 25 H4 1.2794 -2.6709 0.2385 H 1 noname 0.0000 26 H5 1.7477 -6.5895 -0.4852 H 1 noname 0.0000 27 H6 0.0158 -6.3098 -0.1846 H 1 noname 0.0000 28 H7 0.9872 -5.0691 -1.0125 H 1 noname 0.0000 29 H8 3.3858 -5.3486 0.7301 H 1 noname 0.0000 30 H9 2.6252 -3.8282 0.2027 H 1 noname 0.0000 31 H10 2.8751 -4.1437 1.9366 H 1 noname 0.0000 32 H11 2.0829 -7.0127 1.8404 H 1 noname 0.0000 33 H12 0.3509 -6.7330 2.1410 H 1 noname 0.0000 34 H13 1.5722 -5.8078 3.0470 H 1 noname 0.0000 35 H14 -0.9327 -1.6153 -1.3545 H 1 noname 0.0000 36 H15 -1.7563 0.6620 -0.8214 H 1 noname 0.0000 37 H16 -1.5064 0.3464 0.9125 H 1 noname 0.0000 38 H17 1.0811 -0.8201 1.5563 H 1 noname 0.0000 39 H18 0.4951 -0.0801 -2.5098 H 1 noname 0.0000 40 H19 -4.0879 1.0262 0.4946 H 1 noname 0.0000 41 H20 -2.3666 -2.6638 -0.4250 H 1 noname 0.0000 42 H21 3.2505 0.2225 1.4334 H 1 noname 0.0000 43 H22 2.6645 0.9625 -2.6328 H 1 noname 0.0000 44 H23 4.0421 1.1137 -0.6611 H 1 noname 0.0000 45 H24 -6.2572 -0.0164 0.6175 H 1 noname 0.0000 46 H25 -4.5360 -3.7064 -0.3021 H 1 noname 0.0000 47 H26 -6.4813 -2.3827 0.2191 H 1 noname 0.0000 @BOND 1 1 4 1 2 8 1 1 3 2 3 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 4 1 8 3 22 1 9 3 23 1 10 4 24 1 11 4 25 1 12 5 32 1 13 5 33 1 14 5 34 1 15 6 29 1 16 6 30 1 17 6 31 1 18 7 26 1 19 7 27 1 20 7 28 1 21 8 9 1 22 8 10 1 23 8 35 1 24 9 11 1 25 9 36 1 26 9 37 1 27 10 12 2 28 10 13 1 29 11 14 2 30 11 15 1 31 12 16 1 32 12 38 1 33 13 17 2 34 13 39 1 35 14 19 1 36 14 40 1 37 15 20 2 38 15 41 1 39 16 18 2 40 16 42 1 41 17 18 1 42 17 43 1 43 18 44 1 44 19 21 2 45 19 45 1 46 20 21 1 47 20 46 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1