@MOLECULE 72941947 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 7.5310 -3.7643 -3.7502 O.3 1 noname -0.2027 2 O2 8.7852 -4.6539 0.8540 O.2 1 noname -0.2901 3 O3 9.1324 -3.8285 -5.5507 O.2 1 noname -0.2526 4 N1 6.2244 -3.8350 -0.2968 N.3 1 noname -0.2874 5 N2 4.7526 -2.9390 2.0968 N.3 1 noname -0.2956 6 N3 7.7646 -4.2582 2.8123 N.3 1 noname -0.0707 7 N4 0.4490 -3.3198 2.9732 N.2 1 noname -0.2519 8 C1 6.9699 -3.0581 0.7757 C.3 1 noname 0.0969 9 C2 7.6778 -3.9071 -2.3453 C.3 1 noname 0.0808 10 C3 6.4348 -3.3437 -1.6723 C.3 1 noname 0.0261 11 C4 4.7646 -4.1059 -0.1683 C.3 1 noname 0.0120 12 C5 6.0976 -2.3468 1.8473 C.3 1 noname 0.0228 13 C6 8.9551 -3.1490 -2.0084 C.3 1 noname -0.0123 14 C7 4.3683 -4.1736 1.3257 C.3 1 noname 0.0115 15 C8 9.8570 -3.4184 -3.2098 C.3 1 noname 0.0516 16 C9 7.9010 -4.0470 1.4961 C.2 1 noname 0.0481 17 C10 8.8564 -3.6920 -4.3392 C.2 1 noname 0.1431 18 C11 10.6897 -4.6755 -2.9505 C.3 1 noname -0.0156 19 C12 3.7502 -1.8470 2.0728 C.3 1 noname 0.0251 20 C13 8.1012 -5.5115 3.3638 C.3 1 noname 0.0170 21 C14 11.5525 -4.9333 -4.0998 C.2 1 noname -0.0546 22 C15 2.5704 -2.2208 2.8640 C.2 1 noname -0.0138 23 C16 6.8683 -6.1216 4.0336 C.3 1 noname -0.0469 24 C17 9.2092 -5.3303 4.4032 C.3 1 noname -0.0469 25 C18 8.5912 -6.4425 2.2529 C.3 1 noname -0.0469 26 C19 12.4066 -6.0299 -4.0956 C.2 1 noname -0.0570 27 C20 11.5198 -4.0821 -5.1982 C.2 1 noname -0.0570 28 C21 2.5695 -2.1145 4.2808 C.2 1 noname -0.0329 29 C22 1.4598 -2.8154 2.1894 C.2 1 noname 0.0056 30 C23 13.2280 -6.2753 -5.1897 C.2 1 noname -0.0605 31 C24 12.3412 -4.3275 -6.2924 C.2 1 noname -0.0605 32 C25 1.4968 -2.6349 5.0711 C.2 1 noname -0.0244 33 C26 13.1953 -5.4241 -6.2881 C.2 1 noname -0.0616 34 C27 0.4407 -3.2599 4.3527 C.2 1 noname -0.0025 35 H1 7.6397 -2.2851 0.3660 H 1 noname 0.0578 36 H2 7.7686 -4.9480 -2.0860 H 1 noname 0.0623 37 H3 5.5582 -3.5729 -2.2781 H 1 noname 0.0458 38 H4 6.5207 -2.2571 -1.6623 H 1 noname 0.0458 39 H5 4.2029 -3.3102 -0.6575 H 1 noname 0.0444 40 H6 4.5010 -5.0113 -0.7151 H 1 noname 0.0444 41 H7 5.9883 -1.2941 1.5865 H 1 noname 0.0452 42 H8 6.6365 -2.2805 2.7924 H 1 noname 0.0452 43 H9 8.7394 -2.0823 -1.9481 H 1 noname 0.0302 44 H10 9.3991 -3.4572 -1.0619 H 1 noname 0.0302 45 H11 3.2935 -4.3344 1.4095 H 1 noname 0.0444 46 H12 4.9489 -5.0030 1.7295 H 1 noname 0.0444 47 H13 10.5401 -2.5977 -3.4285 H 1 noname 0.0413 48 H14 10.0256 -5.5260 -2.7968 H 1 noname 0.0324 49 H15 11.3030 -4.5282 -2.0616 H 1 noname 0.0324 50 H16 3.4502 -1.6517 1.0432 H 1 noname 0.0481 51 H17 4.2385 -0.9902 2.5371 H 1 noname 0.0481 52 H18 7.4343 -3.5489 3.3857 H 1 noname 0.1316 53 H19 7.1285 -7.0904 4.4599 H 1 noname 0.0249 54 H20 6.0789 -6.2506 3.2931 H 1 noname 0.0249 55 H21 6.5192 -5.4583 4.8250 H 1 noname 0.0249 56 H22 9.4694 -6.2992 4.8295 H 1 noname 0.0249 57 H23 8.8601 -4.6671 5.1946 H 1 noname 0.0249 58 H24 10.0875 -4.8957 3.9259 H 1 noname 0.0249 59 H25 8.8514 -7.4113 2.6792 H 1 noname 0.0249 60 H26 7.8018 -6.5715 1.5124 H 1 noname 0.0249 61 H27 9.4695 -6.0078 1.7757 H 1 noname 0.0249 62 H28 12.4306 -6.6545 -3.2895 H 1 noname 0.0625 63 H29 10.8930 -3.2774 -5.2013 H 1 noname 0.0625 64 H30 3.3530 -1.6558 4.7457 H 1 noname 0.0627 65 H31 1.4187 -2.8635 1.1714 H 1 noname 0.0842 66 H32 13.8548 -7.0800 -5.1866 H 1 noname 0.0622 67 H33 12.3171 -3.7029 -7.0984 H 1 noname 0.0622 68 H34 1.4899 -2.5622 6.0884 H 1 noname 0.0638 69 H35 13.7980 -5.6042 -7.0910 H 1 noname 0.0622 70 H36 -0.3382 -3.6721 4.8664 H 1 noname 0.0839 @BOND 1 1 9 1 2 1 17 1 3 2 16 2 4 3 17 2 5 4 8 1 6 4 10 1 7 4 11 1 8 5 12 1 9 5 14 1 10 5 19 1 11 6 16 1 12 6 20 1 13 6 52 1 14 7 29 1 15 7 34 2 16 8 12 1 17 8 16 1 18 8 35 1 19 9 10 1 20 9 13 1 21 9 36 1 22 10 37 1 23 10 38 1 24 11 14 1 25 11 39 1 26 11 40 1 27 12 41 1 28 12 42 1 29 13 15 1 30 13 43 1 31 13 44 1 32 14 45 1 33 14 46 1 34 15 17 1 35 15 18 1 36 15 47 1 37 18 21 1 38 18 48 1 39 18 49 1 40 19 22 1 41 19 50 1 42 19 51 1 43 20 23 1 44 20 24 1 45 20 25 1 46 21 26 2 47 21 27 1 48 22 28 1 49 22 29 2 50 23 53 1 51 23 54 1 52 23 55 1 53 24 56 1 54 24 57 1 55 24 58 1 56 25 59 1 57 25 60 1 58 25 61 1 59 26 30 1 60 26 62 1 61 27 31 2 62 27 63 1 63 28 32 2 64 28 64 1 65 29 65 1 66 30 33 2 67 30 66 1 68 31 33 1 69 31 67 1 70 32 34 1 71 32 68 1 72 33 69 1 73 34 70 1 @SUBSTRUCTURE 1 noname 1