@MOLECULE 86278129 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1270 -0.5761 0.7555 O.3 1 noname -0.3923 2 O2 2.6888 3.7427 -1.3870 O.3 1 noname -0.3880 3 O3 2.6388 -1.2325 -3.7571 O.3 1 noname -0.3923 4 N1 1.2009 -0.0327 2.3635 N.3 1 noname -0.2990 5 C1 0.6066 1.1431 0.1158 C.3 1 noname 0.0191 6 C2 2.9061 1.3918 -0.8091 C.3 1 noname 0.0088 7 C3 2.7987 1.2057 0.7350 C.3 1 noname -0.0160 8 C4 1.3733 1.2935 -1.2689 C.3 1 noname -0.0202 9 C5 1.5816 0.2544 0.9314 C.3 1 noname 0.0218 10 C6 0.8050 2.4199 1.0479 C.3 1 noname -0.0245 11 C7 2.3219 2.5160 1.3826 C.3 1 noname -0.0442 12 C8 -0.1002 2.2194 2.3407 C.3 1 noname -0.0161 13 C9 -0.9152 0.6486 0.0445 C.3 1 noname 0.0618 14 C10 3.9398 0.3833 -1.4027 C.3 1 noname -0.0350 15 C11 3.5925 2.6479 -1.4176 C.3 1 noname 0.0815 16 C12 1.1717 0.2374 -2.4331 C.3 1 noname -0.0222 17 C13 3.7643 0.7448 -2.8841 C.3 1 noname 0.0088 18 C14 0.2176 0.8628 3.0538 C.3 1 noname 0.0042 19 C15 -1.6063 2.2553 1.9476 C.3 1 noname -0.0439 20 C16 -1.9459 1.7038 0.5394 C.3 1 noname -0.0258 21 C17 2.4276 0.1277 -3.4085 C.3 1 noname 0.0611 22 C18 3.9230 2.2973 -2.8764 C.2 1 noname -0.0617 23 C19 -0.0003 3.3047 3.4329 C.3 1 noname -0.0581 24 C20 2.4110 -0.1457 3.1761 C.3 1 noname -0.0043 25 C21 4.2583 3.1084 -3.8757 C.2 1 noname -0.0780 26 C22 3.2800 -1.2857 2.6410 C.3 1 noname -0.0524 27 H1 3.7216 0.8488 1.2080 H 1 noname 0.0326 28 H2 0.9844 2.2114 -1.7066 H 1 noname 0.0318 29 H3 1.7705 -0.7078 0.4452 H 1 noname 0.0477 30 H4 0.5477 3.3544 0.5317 H 1 noname 0.0316 31 H5 2.4601 2.4590 2.4623 H 1 noname 0.0273 32 H6 2.8336 3.3669 0.9330 H 1 noname 0.0273 33 H7 -1.2457 0.4290 -0.9626 H 1 noname 0.0606 34 H8 3.5916 -0.6357 -1.2336 H 1 noname 0.0280 35 H9 4.9384 0.5847 -1.0150 H 1 noname 0.0280 36 H10 4.5193 2.9027 -0.9036 H 1 noname 0.0654 37 H11 0.2848 0.4981 -3.0106 H 1 noname 0.0296 38 H12 1.0678 -0.7356 -1.9529 H 1 noname 0.0296 39 H13 4.5500 0.2893 -3.4870 H 1 noname 0.0376 40 H14 -0.7101 0.3178 3.2279 H 1 noname 0.0436 41 H15 0.6720 1.1065 4.0141 H 1 noname 0.0436 42 H16 -2.1903 1.7216 2.6973 H 1 noname 0.0273 43 H17 -1.9443 3.2916 1.9474 H 1 noname 0.0273 44 H18 -2.9416 1.2605 0.5532 H 1 noname 0.0293 45 H19 -1.8861 2.5465 -0.1494 H 1 noname 0.0293 46 H20 2.2000 0.6658 -4.3287 H 1 noname 0.0606 47 H21 -0.6650 3.0513 4.2588 H 1 noname 0.0236 48 H22 -0.2911 4.2685 3.0151 H 1 noname 0.0236 49 H23 1.0257 3.3609 3.7965 H 1 noname 0.0236 50 H24 2.1361 -0.3530 4.2103 H 1 noname 0.0427 51 H25 2.9690 0.7894 3.1289 H 1 noname 0.0427 52 H26 -0.5629 -1.2790 0.3707 H 1 noname 0.2104 53 H27 3.1213 4.5341 -1.7704 H 1 noname 0.2109 54 H28 4.3205 4.0843 -3.7216 H 1 noname 0.0538 55 H29 4.4455 2.7362 -4.7738 H 1 noname 0.0538 56 H30 1.8425 -1.5813 -4.2094 H 1 noname 0.2104 57 H31 4.1822 -1.3700 3.2469 H 1 noname 0.0243 58 H32 2.7219 -2.2208 2.6882 H 1 noname 0.0243 59 H33 3.5549 -1.0784 1.6068 H 1 noname 0.0243 @BOND 1 13 1 1 2 1 52 1 3 15 2 1 4 2 53 1 5 21 3 1 6 3 56 1 7 4 9 1 8 4 18 1 9 4 24 1 10 5 8 1 11 5 9 1 12 5 10 1 13 5 13 1 14 6 7 1 15 6 8 1 16 6 14 1 17 6 15 1 18 7 9 1 19 7 11 1 20 7 27 1 21 8 16 1 22 8 28 1 23 9 29 1 24 10 11 1 25 10 12 1 26 10 30 1 27 11 31 1 28 11 32 1 29 12 18 1 30 12 19 1 31 12 23 1 32 13 20 1 33 13 33 1 34 14 17 1 35 14 34 1 36 14 35 1 37 15 22 1 38 15 36 1 39 16 21 1 40 16 37 1 41 16 38 1 42 17 21 1 43 17 22 1 44 17 39 1 45 18 40 1 46 18 41 1 47 19 20 1 48 19 42 1 49 19 43 1 50 20 44 1 51 20 45 1 52 21 46 1 53 22 25 2 54 23 47 1 55 23 48 1 56 23 49 1 57 24 26 1 58 24 50 1 59 24 51 1 60 25 54 1 61 25 55 1 62 26 57 1 63 26 58 1 64 26 59 1 @SUBSTRUCTURE 1 noname 1