@MOLECULE 119025806 84 83 1 SMALL USER_CHARGES @ATOM 1 O1 6.7440 -6.9407 1.4237 O.3 1 noname 0.0000 2 O2 7.2857 -5.2485 0.0398 O.2 1 noname 0.0000 3 O3 3.2984 -7.9466 -1.8107 O.3 1 noname 0.0000 4 O4 5.1784 -9.1602 -1.5551 O.2 1 noname 0.0000 5 N1 7.4478 -9.6893 1.4110 N.3 1 noname 0.0000 6 C1 6.1527 -9.2215 0.9196 C.3 1 noname 0.0000 7 C2 6.2957 -7.7960 0.3826 C.3 1 noname 0.0000 8 C3 7.3112 -11.0515 1.9241 C.3 1 noname 0.0000 9 C4 8.4179 -9.6756 0.3173 C.3 1 noname 0.0000 10 C5 7.9093 -8.8088 2.4829 C.3 1 noname 0.0000 11 C6 4.9404 -7.3064 -0.1316 C.3 1 noname 0.0000 12 C7 8.2027 5.4888 10.4189 C.3 1 noname 0.0000 13 C8 8.6126 5.6803 8.9573 C.3 1 noname 0.0000 14 C9 6.8470 -2.2232 2.8327 C.3 1 noname 0.0000 15 C10 7.0422 -3.2469 1.7126 C.3 1 noname 0.0000 16 C11 9.3113 6.0150 11.3326 C.3 1 noname 0.0000 17 C12 7.1331 -0.8192 2.2961 C.3 1 noname 0.0000 18 C13 7.5040 5.1541 8.0435 C.3 1 noname 0.0000 19 C14 6.7561 -4.6509 2.2492 C.3 1 noname 0.0000 20 C15 6.9378 0.2045 3.4162 C.3 1 noname 0.0000 21 C16 8.9014 5.8236 12.7942 C.3 1 noname 0.0000 22 C17 6.9424 -5.6278 1.1803 C.2 1 noname 0.0000 23 C18 7.9139 5.3456 6.5820 C.3 1 noname 0.0000 24 C19 7.2239 1.6085 2.8796 C.3 1 noname 0.0000 25 C20 10.0100 6.3498 13.7079 C.3 1 noname 0.0000 26 C21 4.4795 -8.1858 -1.2021 C.2 1 noname 0.0000 27 C22 6.8053 4.8194 5.6682 C.3 1 noname 0.0000 28 C23 7.0287 2.6322 3.9997 C.3 1 noname 0.0000 29 C24 9.6001 6.1583 15.1695 C.3 1 noname 0.0000 30 C25 7.1884 4.9984 4.3022 C.2 1 noname 0.0000 31 C26 7.2961 3.9444 3.4981 C.2 1 noname 0.0000 32 C27 10.7087 6.6845 16.0833 C.3 1 noname 0.0000 33 H1 5.4295 -9.2318 1.7350 H 1 noname 0.0000 34 H2 5.8086 -9.8780 0.1204 H 1 noname 0.0000 35 H3 7.0189 -7.7857 -0.4328 H 1 noname 0.0000 36 H4 8.2767 -11.4003 2.2904 H 1 noname 0.0000 37 H5 8.8748 -9.1576 2.8492 H 1 noname 0.0000 38 H6 7.1860 -8.8190 3.2983 H 1 noname 0.0000 39 H7 8.0111 -7.7932 2.1003 H 1 noname 0.0000 40 H8 9.3834 -10.0244 0.6836 H 1 noname 0.0000 41 H9 8.0738 -10.3321 -0.4819 H 1 noname 0.0000 42 H10 8.5197 -8.6600 -0.0653 H 1 noname 0.0000 43 H11 6.5879 -11.0618 2.7395 H 1 noname 0.0000 44 H12 6.9671 -11.7080 1.1249 H 1 noname 0.0000 45 H13 4.2171 -7.3167 0.6838 H 1 noname 0.0000 46 H14 5.0422 -6.2909 -0.5142 H 1 noname 0.0000 47 H15 7.2810 6.0377 10.6126 H 1 noname 0.0000 48 H16 8.0424 4.4287 10.6154 H 1 noname 0.0000 49 H17 8.7728 6.7404 8.7608 H 1 noname 0.0000 50 H18 9.5342 5.1315 8.7635 H 1 noname 0.0000 51 H19 5.8199 -2.2716 3.1943 H 1 noname 0.0000 52 H20 7.5313 -2.4456 3.6515 H 1 noname 0.0000 53 H21 9.4715 7.0751 11.1361 H 1 noname 0.0000 54 H22 10.2329 5.4662 11.1389 H 1 noname 0.0000 55 H23 6.3579 -3.0245 0.8938 H 1 noname 0.0000 56 H24 8.0694 -3.1985 1.3510 H 1 noname 0.0000 57 H25 6.4488 -0.5968 1.4773 H 1 noname 0.0000 58 H26 8.1602 -0.7708 1.9345 H 1 noname 0.0000 59 H27 6.5823 5.7029 8.2373 H 1 noname 0.0000 60 H28 7.3437 4.0940 8.2400 H 1 noname 0.0000 61 H29 5.7290 -4.6993 2.6108 H 1 noname 0.0000 62 H30 7.4404 -4.8733 3.0680 H 1 noname 0.0000 63 H31 5.9107 0.1560 3.7778 H 1 noname 0.0000 64 H32 7.6221 -0.0179 4.2350 H 1 noname 0.0000 65 H33 7.9797 6.3724 12.9879 H 1 noname 0.0000 66 H34 8.7411 4.7635 12.9907 H 1 noname 0.0000 67 H35 8.0741 6.4057 6.3854 H 1 noname 0.0000 68 H36 8.8355 4.7968 6.3882 H 1 noname 0.0000 69 H37 6.5396 1.8309 2.0608 H 1 noname 0.0000 70 H38 8.2511 1.6569 2.5180 H 1 noname 0.0000 71 H39 10.1702 7.4098 13.5114 H 1 noname 0.0000 72 H40 10.9316 5.8009 13.5142 H 1 noname 0.0000 73 H41 5.8836 5.3682 5.8620 H 1 noname 0.0000 74 H42 6.6450 3.7593 5.8647 H 1 noname 0.0000 75 H43 6.0016 2.5837 4.3613 H 1 noname 0.0000 76 H44 7.7130 2.4098 4.8185 H 1 noname 0.0000 77 H45 8.6785 6.7071 15.3633 H 1 noname 0.0000 78 H46 9.4398 5.0982 15.3660 H 1 noname 0.0000 79 H47 7.3735 5.9068 3.9549 H 1 noname 0.0000 80 H48 7.5613 4.0683 2.5524 H 1 noname 0.0000 81 H49 10.4167 6.5481 17.1245 H 1 noname 0.0000 82 H50 10.8689 7.7446 15.8867 H 1 noname 0.0000 83 H51 11.6303 6.1357 15.8895 H 1 noname 0.0000 84 H52 2.7764 -8.6907 -2.1770 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 22 1 3 2 22 2 4 3 26 1 5 3 84 1 6 4 26 2 7 5 6 1 8 5 8 1 9 5 9 1 10 5 10 1 11 6 7 1 12 6 33 1 13 6 34 1 14 7 11 1 15 7 35 1 16 8 36 1 17 8 43 1 18 8 44 1 19 9 40 1 20 9 41 1 21 9 42 1 22 10 37 1 23 10 38 1 24 10 39 1 25 11 26 1 26 11 45 1 27 11 46 1 28 12 13 1 29 12 16 1 30 12 47 1 31 12 48 1 32 13 18 1 33 13 49 1 34 13 50 1 35 14 15 1 36 14 17 1 37 14 51 1 38 14 52 1 39 15 19 1 40 15 55 1 41 15 56 1 42 16 21 1 43 16 53 1 44 16 54 1 45 17 20 1 46 17 57 1 47 17 58 1 48 18 23 1 49 18 59 1 50 18 60 1 51 19 22 1 52 19 61 1 53 19 62 1 54 20 24 1 55 20 63 1 56 20 64 1 57 21 25 1 58 21 65 1 59 21 66 1 60 23 27 1 61 23 67 1 62 23 68 1 63 24 28 1 64 24 69 1 65 24 70 1 66 25 29 1 67 25 71 1 68 25 72 1 69 27 30 1 70 27 73 1 71 27 74 1 72 28 31 1 73 28 75 1 74 28 76 1 75 29 32 1 76 29 77 1 77 29 78 1 78 30 31 2 79 30 79 1 80 31 80 1 81 32 81 1 82 32 82 1 83 32 83 1 @SUBSTRUCTURE 1 noname 1