@MOLECULE 110168872 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2227 -1.4418 2.6927 O.2 1 noname 0.0000 2 O2 -2.4934 4.7135 1.8224 O.2 1 noname 0.0000 3 N1 -4.0064 -1.1040 -0.0757 N.3 1 noname 0.0000 4 N2 -5.0039 -3.4695 -1.6191 N.3 1 noname 0.0000 5 N3 -3.0140 0.7562 2.5270 N.3 1 noname 0.0000 6 N4 -4.2380 3.5795 2.8810 N.3 1 noname 0.0000 7 N5 -5.3349 0.1886 2.0866 N.2 1 noname 0.0000 8 C1 -3.9595 -1.1128 -1.5694 C.3 1 noname 0.0000 9 C2 -4.5937 -2.3343 0.5947 C.3 1 noname 0.0000 10 C3 -4.9484 -2.1050 -2.2796 C.3 1 noname 0.0000 11 C4 -4.5316 -3.6621 -0.1949 C.3 1 noname 0.0000 12 C5 -2.6548 -0.7217 0.4253 C.3 1 noname 0.0000 13 C6 -4.3591 -4.4562 -2.4840 C.3 1 noname 0.0000 14 C7 -2.6092 -0.5143 1.9492 C.2 1 noname 0.0000 15 C8 -1.9808 1.4747 3.2093 C.2 1 noname 0.0000 16 C9 -4.3818 1.1390 2.3993 C.2 1 noname 0.0000 17 C10 -1.9647 2.9225 3.3028 C.2 1 noname 0.0000 18 C11 -4.9138 2.4761 2.5439 C.2 1 noname 0.0000 19 C12 -0.8624 0.7897 3.8333 C.2 1 noname 0.0000 20 C13 -2.8811 3.8165 2.6019 C.2 1 noname 0.0000 21 C14 -0.9690 3.6452 4.0234 C.2 1 noname 0.0000 22 C15 -6.2895 2.7417 2.2869 C.2 1 noname 0.0000 23 C16 0.1701 1.4952 4.5114 C.2 1 noname 0.0000 24 C17 0.0902 2.9054 4.6138 C.2 1 noname 0.0000 25 C18 -6.6667 0.3990 1.8206 C.2 1 noname 0.0000 26 C19 -7.1716 1.7098 1.9050 C.2 1 noname 0.0000 27 H1 -4.6157 -0.3113 0.1597 H 1 noname 0.0000 28 H2 -5.9991 -3.7021 -1.6285 H 1 noname 0.0000 29 H3 -4.1266 -0.1029 -1.9441 H 1 noname 0.0000 30 H4 -2.9601 -1.4630 -1.8274 H 1 noname 0.0000 31 H5 -5.6246 -2.1324 0.8855 H 1 noname 0.0000 32 H6 -4.0908 -2.4785 1.5510 H 1 noname 0.0000 33 H7 -5.9477 -1.6700 -2.2994 H 1 noname 0.0000 34 H8 -4.6768 -2.2117 -3.3298 H 1 noname 0.0000 35 H9 -5.1565 -4.4072 0.2976 H 1 noname 0.0000 36 H10 -3.4848 -3.9627 -0.2395 H 1 noname 0.0000 37 H11 -2.3260 0.1889 -0.0753 H 1 noname 0.0000 38 H12 -2.0169 -1.5696 0.1756 H 1 noname 0.0000 39 H13 -4.3990 -5.4366 -2.0094 H 1 noname 0.0000 40 H14 -4.8786 -4.4947 -3.4415 H 1 noname 0.0000 41 H15 -3.3191 -4.1730 -2.6459 H 1 noname 0.0000 42 H16 -0.8158 -0.2280 3.7838 H 1 noname 0.0000 43 H17 -4.7232 4.2720 3.3564 H 1 noname 0.0000 44 H18 -1.0157 4.6602 4.1120 H 1 noname 0.0000 45 H19 -6.6424 3.6941 2.3807 H 1 noname 0.0000 46 H20 0.9581 0.9917 4.9188 H 1 noname 0.0000 47 H21 0.8158 3.4055 5.1274 H 1 noname 0.0000 48 H22 -7.2763 -0.3785 1.5674 H 1 noname 0.0000 49 H23 -8.1499 1.9084 1.6955 H 1 noname 0.0000 @BOND 1 1 14 2 2 2 20 2 3 3 8 1 4 3 9 1 5 3 12 1 6 3 27 1 7 4 10 1 8 4 11 1 9 4 13 1 10 4 28 1 11 5 14 1 12 5 15 1 13 5 16 1 14 6 18 1 15 6 20 1 16 6 43 1 17 7 16 1 18 7 25 2 19 8 10 1 20 8 29 1 21 8 30 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 33 1 26 10 34 1 27 11 35 1 28 11 36 1 29 12 14 1 30 12 37 1 31 12 38 1 32 13 39 1 33 13 40 1 34 13 41 1 35 15 17 1 36 15 19 2 37 16 18 2 38 17 20 1 39 17 21 2 40 18 22 1 41 19 23 1 42 19 42 1 43 21 24 1 44 21 44 1 45 22 26 2 46 22 45 1 47 23 24 2 48 23 46 1 49 24 47 1 50 25 26 1 51 25 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1