@MOLECULE DB02717 87 90 1 SMALL USER_CHARGES @ATOM 1 O1 3.6602 3.9406 0.6383 O.3 1 noname -0.3413 2 C1 5.0768 3.6304 0.7403 C.3 1 noname 0.1869 3 C2 3.1894 4.9915 -0.2448 C.3 1 noname 0.1128 4 O2 5.4905 2.6439 -0.2269 O.3 1 noname -0.3409 5 C3 6.0156 4.8506 0.6742 C.3 1 noname 0.1334 6 C4 4.2528 5.6533 -1.1720 C.3 1 noname 0.1179 7 C5 2.0242 4.4009 -1.0496 C.3 1 noname 0.0722 8 C6 4.8752 1.3605 -0.0097 C.3 1 noname 0.1179 9 O3 5.8986 5.5565 1.9004 O.3 1 noname -0.3849 10 C7 5.6620 5.7862 -0.5032 C.3 1 noname 0.1138 11 O4 3.7693 6.9177 -1.6756 O.3 1 noname -0.3409 12 O5 2.4825 3.2821 -1.7945 O.3 1 noname -0.3934 13 C8 5.2831 0.4478 -1.2248 C.3 1 noname 0.1138 14 C9 5.3275 0.7916 1.3767 C.3 1 noname 0.1128 15 O6 6.6167 5.5494 -1.5281 O.3 1 noname -0.3873 16 C10 4.5075 7.4805 -2.7811 C.3 1 noname 0.1869 17 O7 4.2214 0.4361 -2.1672 O.3 1 noname -0.3873 18 C11 5.6148 -1.0409 -0.9345 C.3 1 noname 0.1334 19 O8 6.4975 -0.0267 1.2061 O.3 1 noname -0.3413 20 C12 4.1586 0.2428 2.2289 C.3 1 noname 0.0722 21 O9 3.9364 8.7990 -3.0052 O.3 1 noname -0.3413 22 C13 4.5097 6.5337 -4.0324 C.3 1 noname 0.1334 23 O10 6.4727 -1.6087 -1.9101 O.3 1 noname -0.3849 24 C14 6.3390 -1.2399 0.4164 C.3 1 noname 0.1869 25 O11 3.2264 1.2841 2.4801 O.3 1 noname -0.3934 26 C15 4.2808 9.4302 -4.2627 C.3 1 noname 0.1124 27 O12 5.8540 6.4090 -4.4767 O.3 1 noname -0.3849 28 C16 3.6050 7.0766 -5.1672 C.3 1 noname 0.1134 29 O13 5.7577 -2.3049 1.2140 O.3 1 noname -0.3409 30 C17 3.8346 8.5783 -5.4898 C.3 1 noname 0.1112 31 C18 3.5673 10.7824 -4.3326 C.3 1 noname 0.0722 32 O14 2.2464 6.8773 -4.7851 O.3 1 noname -0.3873 33 C19 6.5312 -2.5360 2.4134 C.3 1 noname 0.1179 34 O15 4.8306 8.6578 -6.5034 O.3 1 noname -0.3874 35 O16 3.9882 11.5963 -3.2477 O.3 1 noname -0.3934 36 C20 5.7154 -3.4283 3.4248 C.3 1 noname 0.1138 37 C21 7.9964 -3.0405 2.2219 C.3 1 noname 0.1128 38 O17 5.0049 -2.5928 4.3266 O.3 1 noname -0.3873 39 C22 6.4407 -4.5537 4.2212 C.3 1 noname 0.1332 40 O18 8.0915 -4.4769 2.2176 O.3 1 noname -0.3415 41 C23 8.8804 -2.4742 3.3349 C.3 1 noname 0.0722 42 O19 5.5584 -5.6521 4.3985 O.3 1 noname -0.3849 43 C24 7.7435 -5.0417 3.5103 C.3 1 noname 0.1838 44 O20 8.8576 -1.0554 3.2817 O.3 1 noname -0.3934 45 O21 8.8448 -4.9085 4.3969 O.3 1 noname -0.3656 46 H1 5.1321 3.1601 1.7221 H 1 noname 0.0951 47 H2 2.8909 5.7838 0.4417 H 1 noname 0.0657 48 H3 7.0567 4.5392 0.5894 H 1 noname 0.0682 49 H4 4.3662 5.0479 -2.0713 H 1 noname 0.0661 50 H5 1.2947 4.0010 -0.3453 H 1 noname 0.0591 51 H6 1.7178 5.1377 -1.7921 H 1 noname 0.0591 52 H7 3.7954 1.5056 0.0239 H 1 noname 0.0661 53 H8 5.8294 4.9304 2.6248 H 1 noname 0.2108 54 H9 5.7403 6.7971 -0.1032 H 1 noname 0.0658 55 H10 2.7658 2.5907 -1.1917 H 1 noname 0.2101 56 H11 6.1697 0.9057 -1.6634 H 1 noname 0.0658 57 H12 5.7528 1.5439 2.0409 H 1 noname 0.0657 58 H13 6.7290 4.6036 -1.6486 H 1 noname 0.2106 59 H14 5.5461 7.6325 -2.4872 H 1 noname 0.0951 60 H15 3.3813 0.4268 -1.7027 H 1 noname 0.2106 61 H16 4.6725 -1.5849 -0.9986 H 1 noname 0.0682 62 H17 3.6162 -0.4903 1.6320 H 1 noname 0.0591 63 H18 4.5507 -0.0338 3.2076 H 1 noname 0.0591 64 H19 4.1854 5.5218 -3.7896 H 1 noname 0.0682 65 H20 7.1857 -2.0805 -1.4736 H 1 noname 0.2108 66 H21 7.3625 -1.5498 0.2053 H 1 noname 0.0951 67 H22 3.1231 1.3995 3.4275 H 1 noname 0.2101 68 H23 5.3663 9.5248 -4.2342 H 1 noname 0.0657 69 H24 6.4383 6.3548 -3.7169 H 1 noname 0.2108 70 H25 3.7755 6.4987 -6.0755 H 1 noname 0.0658 71 H26 2.9188 9.0090 -5.8947 H 1 noname 0.0657 72 H27 3.9069 11.2974 -5.2312 H 1 noname 0.0591 73 H28 2.5029 10.6114 -4.1718 H 1 noname 0.0591 74 H29 2.1814 6.8678 -3.8274 H 1 noname 0.2106 75 H30 6.6411 -1.5048 2.7490 H 1 noname 0.0661 76 H31 5.0900 7.7720 -6.7674 H 1 noname 0.2106 77 H32 4.2706 11.0380 -2.5196 H 1 noname 0.2101 78 H33 4.9823 -3.9603 2.8184 H 1 noname 0.0658 79 H34 8.3655 -2.7630 1.2345 H 1 noname 0.0657 80 H35 5.2171 -2.8424 5.2289 H 1 noname 0.2106 81 H36 6.6713 -4.2048 5.2278 H 1 noname 0.0682 82 H37 8.4285 -2.7366 4.2914 H 1 noname 0.0591 83 H38 9.9117 -2.7566 3.1236 H 1 noname 0.0591 84 H39 5.4303 -5.8116 5.3364 H 1 noname 0.2108 85 H40 7.6142 -6.0899 3.2410 H 1 noname 0.0949 86 H41 8.8520 -0.7018 4.1742 H 1 noname 0.2101 87 H42 8.5319 -4.9464 5.3037 H 1 noname 0.2134 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 16 11 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 18 24 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 28 32 1 34 28 30 1 35 33 29 1 36 30 34 1 37 31 35 1 38 33 36 1 39 33 37 1 40 36 38 1 41 36 39 1 42 37 40 1 43 37 41 1 44 39 42 1 45 39 43 1 46 40 43 1 47 41 44 1 48 43 45 1 49 2 46 1 50 3 47 1 51 5 48 1 52 6 49 1 53 7 50 1 54 7 51 1 55 8 52 1 56 9 53 1 57 10 54 1 58 12 55 1 59 13 56 1 60 14 57 1 61 15 58 1 62 16 59 1 63 17 60 1 64 18 61 1 65 20 62 1 66 20 63 1 67 22 64 1 68 23 65 1 69 24 66 1 70 25 67 1 71 26 68 1 72 27 69 1 73 28 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 32 74 1 78 33 75 1 79 34 76 1 80 35 77 1 81 36 78 1 82 37 79 1 83 38 80 1 84 39 81 1 85 41 82 1 86 41 83 1 87 42 84 1 88 43 85 1 89 44 86 1 90 45 87 1 @SUBSTRUCTURE 1 noname 1