@MOLECULE DB03296 82 84 1 SMALL USER_CHARGES @ATOM 1 O1 1.2965 1.2314 1.6058 O.2 1 noname -0.2334 2 C1 0.4518 0.3416 1.3665 C.2 1 noname 0.1663 3 O2 -0.7258 0.3337 2.0267 O.3 1 noname -0.2014 4 C2 0.7555 -0.7498 0.3146 C.3 1 noname 0.2601 5 O3 2.0900 -0.4930 -0.2337 O.3 1 noname -0.3330 6 O4 0.6693 -2.1149 0.8263 O.3 1 noname -0.3324 7 C3 -0.4018 -0.6221 -0.7195 C.3 1 noname 0.0401 8 C4 2.4060 -0.9257 -1.5882 C.3 1 noname 0.1150 9 C5 1.4963 -2.5849 1.9339 C.3 1 noname 0.1209 10 C6 0.0440 0.1491 -1.9880 C.3 1 noname 0.0849 11 C7 1.3873 -0.3424 -2.6032 C.3 1 noname 0.1075 12 C8 2.5176 -2.4529 -1.7649 C.3 1 noname 0.1107 13 C9 3.0310 -2.2557 1.8120 C.3 1 noname 0.1338 14 C10 1.1678 -4.0893 2.2242 C.3 1 noname 0.1116 15 O5 -0.9894 0.0867 -2.9590 O.3 1 noname -0.3904 16 N1 2.0249 0.8146 -3.2318 N.2 1 noname -0.2268 17 O6 3.5459 -2.9529 -0.9229 O.3 1 noname -0.3874 18 C11 2.8509 -2.7745 -3.2231 C.3 1 noname 0.1056 19 O7 3.2975 -1.0955 2.5832 O.3 1 noname -0.3849 20 C12 4.0071 -3.4146 2.1838 C.3 1 noname 0.1869 21 O8 -0.2049 -4.4472 2.0421 O.3 1 noname -0.3874 22 C13 2.2191 -5.1160 1.6715 C.3 1 noname 0.1124 23 C14 2.2060 0.8353 -4.4937 C.2 1 noname 0.0181 24 O9 2.9538 -4.1814 -3.3860 O.3 1 noname -0.3878 25 C15 4.1814 -2.1190 -3.5987 C.3 1 noname 0.0718 26 O10 3.5762 -4.6256 1.5147 O.3 1 noname -0.3413 27 O11 5.3760 -3.1048 1.8194 O.3 1 noname -0.3409 28 C16 1.9165 -5.6460 0.2602 C.3 1 noname 0.0722 29 O12 2.7812 1.8792 -5.0609 O.3 1 noname -0.2661 30 C17 1.7858 -0.2724 -5.2946 C.3 1 noname -0.0002 31 O13 4.4908 -2.4175 -4.9520 O.3 1 noname -0.3934 32 C18 6.3380 -4.0861 2.3146 C.3 1 noname 0.1179 33 O14 2.9303 -6.5608 -0.1294 O.3 1 noname -0.3934 34 C19 7.6836 -4.0423 1.5268 C.3 1 noname 0.1138 35 C20 6.5542 -4.0639 3.8675 C.3 1 noname 0.1128 36 O15 7.7804 -5.1864 0.6912 O.3 1 noname -0.3873 37 C21 9.0435 -3.8209 2.2671 C.3 1 noname 0.1332 38 O16 7.7455 -3.3682 4.3098 O.3 1 noname -0.3415 39 C22 6.5736 -5.4980 4.4003 C.3 1 noname 0.0722 40 O17 9.5815 -2.5586 1.9015 O.3 1 noname -0.3849 41 C23 8.9862 -3.9314 3.8277 C.3 1 noname 0.1838 42 O18 6.7693 -5.4778 5.8066 O.3 1 noname -0.3934 43 O19 10.0791 -3.2224 4.3929 O.3 1 noname -0.3656 44 H1 -0.5623 0.3348 2.9727 H 1 noname 0.2215 45 H2 -0.6354 -1.6355 -1.0459 H 1 noname 0.0355 46 H3 -1.1705 -0.0110 -0.2464 H 1 noname 0.0355 47 H4 3.4042 -0.5087 -1.7209 H 1 noname 0.0656 48 H5 1.1614 -1.9621 2.7634 H 1 noname 0.0662 49 H6 0.1523 1.2039 -1.7353 H 1 noname 0.0625 50 H7 1.1591 -1.1189 -3.3333 H 1 noname 0.0607 51 H8 1.6100 -2.9652 -1.4458 H 1 noname 0.0656 52 H9 3.2689 -1.9887 0.7823 H 1 noname 0.0682 53 H10 1.1605 -4.2159 3.3068 H 1 noname 0.0657 54 H11 -1.8404 0.0354 -2.5178 H 1 noname 0.2105 55 H12 3.2950 -2.8309 -0.0044 H 1 noname 0.2106 56 H13 2.0500 -2.4615 -3.8929 H 1 noname 0.0652 57 H14 3.2475 -1.3133 3.5168 H 1 noname 0.2108 58 H15 4.0361 -3.6112 3.2555 H 1 noname 0.0951 59 H16 -0.6235 -4.5563 2.8991 H 1 noname 0.2106 60 H17 2.2165 -5.8758 2.4530 H 1 noname 0.0657 61 H18 2.9845 -4.6019 -2.5236 H 1 noname 0.2106 62 H19 4.0473 -1.0379 -3.5627 H 1 noname 0.0591 63 H20 4.9682 -2.5905 -3.0097 H 1 noname 0.0591 64 H21 0.9996 -6.2336 0.3079 H 1 noname 0.0591 65 H22 1.9943 -4.8132 -0.4388 H 1 noname 0.0591 66 H23 3.1084 2.4729 -4.3811 H 1 noname 0.2195 67 H24 1.4750 -1.0920 -4.6467 H 1 noname 0.0317 68 H25 0.9490 0.0308 -5.9237 H 1 noname 0.0317 69 H26 2.6133 -0.6004 -5.9237 H 1 noname 0.0317 70 H27 4.5181 -3.3696 -5.0716 H 1 noname 0.2101 71 H28 5.8096 -5.0093 2.0768 H 1 noname 0.0661 72 H29 3.3431 -6.9333 0.6532 H 1 noname 0.2101 73 H30 7.5822 -3.1602 0.8946 H 1 noname 0.0658 74 H31 5.7680 -3.4626 4.3241 H 1 noname 0.0657 75 H32 7.8471 -5.9749 1.2348 H 1 noname 0.2106 76 H33 9.7491 -4.5674 1.9023 H 1 noname 0.0682 77 H34 5.5829 -5.9272 4.2507 H 1 noname 0.0591 78 H35 7.4516 -5.9981 3.9916 H 1 noname 0.0591 79 H36 9.7941 -2.0598 2.6936 H 1 noname 0.2108 80 H37 9.0531 -4.9514 4.2064 H 1 noname 0.0949 81 H38 6.8152 -6.3783 6.1362 H 1 noname 0.2101 82 H39 10.0231 -3.2587 5.3506 H 1 noname 0.2134 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 9 6 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 1 15 10 11 1 16 11 16 1 17 12 17 1 18 12 18 1 19 13 19 1 20 13 20 1 21 14 21 1 22 14 22 1 23 16 23 2 24 18 24 1 25 18 25 1 26 20 26 1 27 20 27 1 28 22 28 1 29 22 26 1 30 23 29 1 31 23 30 1 32 25 31 1 33 32 27 1 34 28 33 1 35 32 34 1 36 32 35 1 37 34 36 1 38 34 37 1 39 35 38 1 40 35 39 1 41 37 40 1 42 37 41 1 43 38 41 1 44 39 42 1 45 41 43 1 46 3 44 1 47 7 45 1 48 7 46 1 49 8 47 1 50 9 48 1 51 10 49 1 52 11 50 1 53 12 51 1 54 13 52 1 55 14 53 1 56 15 54 1 57 17 55 1 58 18 56 1 59 19 57 1 60 20 58 1 61 21 59 1 62 22 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 28 64 1 67 28 65 1 68 29 66 1 69 30 67 1 70 30 68 1 71 30 69 1 72 31 70 1 73 32 71 1 74 33 72 1 75 34 73 1 76 35 74 1 77 36 75 1 78 37 76 1 79 39 77 1 80 39 78 1 81 40 79 1 82 41 80 1 83 42 81 1 84 43 82 1 @SUBSTRUCTURE 1 noname 1