@MOLECULE 57357384 74 73 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3273 4.8532 0.4154 O.2 1 noname -0.2969 2 N1 -3.3390 4.7590 -0.6196 N.3 1 noname -0.0804 3 N2 0.1734 7.6870 0.9770 N.3 1 noname -0.3092 4 C1 0.9190 -5.6732 -1.0323 C.3 1 noname -0.0533 5 C2 2.2065 -6.2653 -1.6089 C.3 1 noname -0.0533 6 C3 0.8936 -4.1644 -1.2849 C.3 1 noname -0.0533 7 C4 2.2319 -7.7741 -1.3563 C.3 1 noname -0.0533 8 C5 -0.3940 -3.5724 -0.7083 C.3 1 noname -0.0533 9 C6 3.5195 -8.3662 -1.9329 C.3 1 noname -0.0533 10 C7 -0.4193 -2.0636 -0.9609 C.3 1 noname -0.0533 11 C8 3.5448 -9.8750 -1.6803 C.3 1 noname -0.0530 12 C9 -1.7069 -1.4715 -0.3843 C.3 1 noname -0.0533 13 C10 4.8324 -10.4670 -2.2570 C.3 1 noname -0.0509 14 C11 -1.7323 0.0373 -0.6369 C.3 1 noname -0.0533 15 C12 4.8578 -11.9758 -2.0044 C.3 1 noname -0.0471 16 C13 -3.0199 0.6293 -0.0603 C.3 1 noname -0.0528 17 C14 -3.0452 2.1381 -0.3129 C.3 1 noname -0.0450 18 C15 6.1454 -12.5679 -2.5810 C.3 1 noname -0.0628 19 C16 4.8037 -12.2418 -0.4986 C.3 1 noname -0.0628 20 C17 -4.3328 2.7302 0.2637 C.3 1 noname 0.0212 21 C18 -4.3570 4.1700 0.0227 C.2 1 noname 0.0372 22 C19 -3.0055 6.0987 -0.3331 C.3 1 noname 0.0039 23 C20 -1.5650 6.1675 0.1779 C.3 1 noname -0.0273 24 C21 -1.2031 7.6212 0.4887 C.3 1 noname -0.0012 25 C22 0.5193 9.0761 1.2740 C.3 1 noname -0.0136 26 C23 0.2985 6.8833 2.1919 C.3 1 noname -0.0136 27 H1 0.0582 -6.1368 -1.5143 H 1 noname 0.0266 28 H2 0.8805 -5.8627 0.0404 H 1 noname 0.0266 29 H3 2.2450 -6.0758 -2.6816 H 1 noname 0.0266 30 H4 3.0673 -5.8017 -1.1270 H 1 noname 0.0266 31 H5 0.9321 -3.9749 -2.3576 H 1 noname 0.0266 32 H6 1.7543 -3.7009 -0.8029 H 1 noname 0.0266 33 H7 1.3711 -8.2377 -1.8383 H 1 noname 0.0266 34 H8 2.1934 -7.9636 -0.2836 H 1 noname 0.0266 35 H9 -1.2547 -4.0360 -1.1903 H 1 noname 0.0266 36 H10 -0.4325 -3.7619 0.3644 H 1 noname 0.0266 37 H11 3.5580 -8.1767 -3.0057 H 1 noname 0.0266 38 H12 4.3802 -7.9026 -1.4510 H 1 noname 0.0266 39 H13 -0.3808 -1.8741 -2.0336 H 1 noname 0.0266 40 H14 0.4414 -1.6000 -0.4789 H 1 noname 0.0266 41 H15 2.6841 -10.3385 -2.1623 H 1 noname 0.0266 42 H16 3.5063 -10.0645 -0.6076 H 1 noname 0.0266 43 H17 -2.5677 -1.9351 -0.8663 H 1 noname 0.0266 44 H18 -1.7454 -1.6610 0.6884 H 1 noname 0.0266 45 H19 4.8709 -10.2775 -3.3297 H 1 noname 0.0269 46 H20 5.6932 -10.0034 -1.7750 H 1 noname 0.0269 47 H21 -1.6938 0.2268 -1.7096 H 1 noname 0.0266 48 H22 -0.8715 0.5009 -0.1549 H 1 noname 0.0266 49 H23 3.9970 -12.4394 -2.4863 H 1 noname 0.0297 50 H24 -3.8806 0.1657 -0.5423 H 1 noname 0.0267 51 H25 -3.0584 0.4398 1.0124 H 1 noname 0.0267 52 H26 -3.0067 2.3276 -1.3856 H 1 noname 0.0271 53 H27 -2.1845 2.6017 0.1691 H 1 noname 0.0271 54 H28 4.8218 -13.3167 -0.3187 H 1 noname 0.0233 55 H29 3.8864 -11.8200 -0.0878 H 1 noname 0.0233 56 H30 6.1634 -13.6428 -2.4010 H 1 noname 0.0233 57 H31 6.1839 -12.3784 -3.6537 H 1 noname 0.0233 58 H32 7.0061 -12.1043 -2.0990 H 1 noname 0.0233 59 H33 5.6645 -11.7782 -0.0167 H 1 noname 0.0233 60 H34 -5.1936 2.2666 -0.2183 H 1 noname 0.0361 61 H35 -4.3713 2.5407 1.3364 H 1 noname 0.0361 62 H36 -3.6806 6.4860 0.4299 H 1 noname 0.0433 63 H37 -3.0987 6.6979 -1.2389 H 1 noname 0.0433 64 H38 -2.8316 4.2637 -1.2815 H 1 noname 0.1309 65 H39 -1.4718 5.5683 1.0836 H 1 noname 0.0293 66 H40 -0.8899 5.7802 -0.5851 H 1 noname 0.0293 67 H41 -1.8782 8.0086 1.2517 H 1 noname 0.0430 68 H42 -1.2963 8.2205 -0.4170 H 1 noname 0.0430 69 H43 1.3247 6.9323 2.5559 H 1 noname 0.0394 70 H44 -0.3767 7.2706 2.9549 H 1 noname 0.0394 71 H45 0.0406 5.8476 1.9704 H 1 noname 0.0394 72 H46 1.5455 9.1252 1.6381 H 1 noname 0.0394 73 H47 -0.1559 9.4635 2.0371 H 1 noname 0.0394 74 H48 0.4260 9.6754 0.3683 H 1 noname 0.0394 @BOND 1 1 21 2 2 2 21 1 3 2 22 1 4 2 64 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 5 1 9 4 6 1 10 4 27 1 11 4 28 1 12 5 7 1 13 5 29 1 14 5 30 1 15 6 8 1 16 6 31 1 17 6 32 1 18 7 9 1 19 7 33 1 20 7 34 1 21 8 10 1 22 8 35 1 23 8 36 1 24 9 11 1 25 9 37 1 26 9 38 1 27 10 12 1 28 10 39 1 29 10 40 1 30 11 13 1 31 11 41 1 32 11 42 1 33 12 14 1 34 12 43 1 35 12 44 1 36 13 15 1 37 13 45 1 38 13 46 1 39 14 16 1 40 14 47 1 41 14 48 1 42 15 18 1 43 15 19 1 44 15 49 1 45 16 17 1 46 16 50 1 47 16 51 1 48 17 20 1 49 17 52 1 50 17 53 1 51 18 56 1 52 18 57 1 53 18 58 1 54 19 54 1 55 19 55 1 56 19 59 1 57 20 21 1 58 20 60 1 59 20 61 1 60 22 23 1 61 22 62 1 62 22 63 1 63 23 24 1 64 23 65 1 65 23 66 1 66 24 67 1 67 24 68 1 68 25 72 1 69 25 73 1 70 25 74 1 71 26 69 1 72 26 70 1 73 26 71 1 @SUBSTRUCTURE 1 noname 1