@MOLECULE 21051 82 85 1 SMALL USER_CHARGES @ATOM 1 O1 1.4113 1.4747 -0.3669 O.2 1 noname -0.2567 2 C1 2.5782 1.9340 -0.3576 C.2 1 noname 0.1067 3 O2 3.5120 1.1912 0.2754 O.3 1 noname -0.2022 4 C2 2.9339 3.1778 -0.8835 C.2 1 noname 0.0672 5 C3 4.7207 0.9687 -0.4327 C.3 1 noname 0.1011 6 C4 2.0511 4.1408 -0.5908 C.2 1 noname -0.0788 7 C5 4.2319 3.1749 -1.6243 C.3 1 noname 0.0695 8 C6 5.3967 2.3013 -0.9814 C.3 1 noname 0.0354 9 C7 5.4491 -0.1101 0.3756 C.3 1 noname 0.0741 10 N1 1.8046 5.4301 -0.7445 N.3 1 noname -0.1481 11 C8 4.7998 4.4948 -2.0169 C.2 1 noname 0.1807 12 C9 6.2910 3.1356 -0.0721 C.2 1 noname 0.0030 13 C10 6.0917 1.7867 -2.2751 C.3 1 noname -0.0521 14 O3 4.7997 -1.3512 0.1693 O.3 1 noname -0.3818 15 C11 2.4519 6.4911 -1.3832 C.3 1 noname 0.0887 16 C12 1.1105 5.9135 0.3836 C.3 1 noname -0.0084 17 O4 4.7678 4.8354 -3.2095 O.2 1 noname -0.2689 18 C13 5.5520 5.1896 -1.0487 C.2 1 noname 0.1418 19 C14 6.2605 4.5213 -0.0316 C.2 1 noname 0.0646 20 C15 7.3454 2.5217 0.7659 C.3 1 noname 0.0903 21 C16 5.4641 -2.3623 0.9128 C.3 1 noname 0.0357 22 C17 1.6757 7.7144 -1.2023 C.2 1 noname 0.1492 23 O5 5.5834 6.4481 -1.1657 O.2 1 noname -0.2743 24 C18 6.9484 5.3571 1.0204 C.3 1 noname -0.0041 25 O6 7.8867 1.2174 0.5443 O.3 1 noname -0.2023 26 C19 7.5098 3.0699 2.1964 C.3 1 noname -0.0136 27 O7 2.1855 8.6982 -0.6236 O.2 1 noname -0.2484 28 O8 0.4075 7.7830 -1.6599 O.3 1 noname -0.1988 29 C20 7.7766 4.5991 2.1248 C.3 1 noname 0.0033 30 C21 6.0107 6.3303 1.7870 C.3 1 noname -0.0431 31 C22 8.7234 0.7543 -0.4323 C.2 1 noname 0.1405 32 C23 -0.3474 8.9728 -1.4839 C.3 1 noname 0.0697 33 C24 7.2825 5.1330 3.4969 C.3 1 noname 0.0602 34 C25 9.2895 4.8328 1.8464 C.3 1 noname -0.0565 35 C26 6.3928 6.3512 3.2654 C.3 1 noname -0.0258 36 O9 9.0147 -0.4601 -0.3938 O.2 1 noname -0.2548 37 C27 9.3200 1.5351 -1.5258 C.3 1 noname 0.0221 38 C28 -1.7406 8.7870 -2.0885 C.3 1 noname -0.0357 39 C29 0.3612 10.1346 -2.1832 C.3 1 noname -0.0357 40 C30 -0.4763 9.2788 0.0097 C.3 1 noname -0.0357 41 O10 8.2748 5.5136 4.4503 O.3 1 noname -0.3924 42 H1 4.5261 0.4950 -1.3949 H 1 noname 0.0643 43 H2 1.2284 3.7189 -0.0136 H 1 noname 0.0756 44 H3 3.8276 2.7571 -2.5463 H 1 noname 0.0450 45 H4 6.4494 -0.2308 -0.0403 H 1 noname 0.0594 46 H5 5.3226 0.1136 1.4348 H 1 noname 0.0594 47 H6 6.0931 0.6967 -2.2778 H 1 noname 0.0241 48 H7 5.5504 2.1514 -3.1481 H 1 noname 0.0241 49 H8 7.1184 2.1514 -2.3057 H 1 noname 0.0241 50 H9 3.3995 6.6234 -0.8611 H 1 noname 0.0542 51 H10 2.4442 6.2517 -2.4466 H 1 noname 0.0542 52 H11 0.7469 5.0728 0.9744 H 1 noname 0.0398 53 H12 1.7819 6.5208 0.9906 H 1 noname 0.0398 54 H13 0.2660 6.5208 0.0578 H 1 noname 0.0398 55 H14 8.0646 2.8148 0.0012 H 1 noname 0.0658 56 H15 5.3386 -2.1713 1.9786 H 1 noname 0.0529 57 H16 5.0380 -3.3346 0.6653 H 1 noname 0.0529 58 H17 6.5256 -2.3572 0.6653 H 1 noname 0.0529 59 H18 7.6167 5.8772 0.3341 H 1 noname 0.0360 60 H19 6.5502 2.9364 2.6958 H 1 noname 0.0303 61 H20 8.4073 2.6083 2.6081 H 1 noname 0.0303 62 H21 6.2065 7.3315 1.4034 H 1 noname 0.0274 63 H22 5.0050 5.9133 1.7340 H 1 noname 0.0274 64 H23 6.8121 4.2939 4.0095 H 1 noname 0.0606 65 H24 9.8245 4.9155 2.7925 H 1 noname 0.0237 66 H25 9.6878 3.9938 1.2759 H 1 noname 0.0237 67 H26 9.4160 5.7529 1.2759 H 1 noname 0.0237 68 H27 7.0040 7.2382 3.4323 H 1 noname 0.0293 69 H28 5.4793 6.2025 3.8411 H 1 noname 0.0293 70 H29 9.7289 0.8573 -2.2751 H 1 noname 0.0336 71 H30 8.5555 2.1634 -1.9827 H 1 noname 0.0336 72 H31 10.1180 2.1634 -1.1302 H 1 noname 0.0336 73 H32 -2.4739 8.6892 -1.2880 H 1 noname 0.0259 74 H33 -1.9878 9.6519 -2.7041 H 1 noname 0.0259 75 H34 -1.7525 7.8876 -2.7041 H 1 noname 0.0259 76 H35 0.7741 10.8115 -1.4352 H 1 noname 0.0259 77 H36 1.1670 9.7465 -2.8063 H 1 noname 0.0259 78 H37 -0.3526 10.6734 -2.8063 H 1 noname 0.0259 79 H38 -0.5246 8.3446 0.5691 H 1 noname 0.0259 80 H39 0.3886 9.8549 0.3385 H 1 noname 0.0259 81 H40 -1.3847 9.8549 0.1854 H 1 noname 0.0259 82 H41 7.9329 5.3825 5.3377 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 2 29 22 28 1 30 29 24 1 31 24 30 1 32 25 31 1 33 26 29 1 34 28 32 1 35 33 29 1 36 29 34 1 37 30 35 1 38 31 36 2 39 31 37 1 40 32 38 1 41 32 39 1 42 32 40 1 43 33 41 1 44 33 35 1 45 5 42 1 46 6 43 1 47 7 44 1 48 9 45 1 49 9 46 1 50 13 47 1 51 13 48 1 52 13 49 1 53 15 50 1 54 15 51 1 55 16 52 1 56 16 53 1 57 16 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 21 58 1 62 24 59 1 63 26 60 1 64 26 61 1 65 30 62 1 66 30 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 71 35 68 1 72 35 69 1 73 37 70 1 74 37 71 1 75 37 72 1 76 38 73 1 77 38 74 1 78 38 75 1 79 39 76 1 80 39 77 1 81 39 78 1 82 40 79 1 83 40 80 1 84 40 81 1 85 41 82 1 @SUBSTRUCTURE 1 noname 1