@MOLECULE 21059 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 3.0925 2.3841 -2.1393 O.2 1 noname -0.2567 2 C1 1.9349 2.2727 -1.6809 C.2 1 noname 0.1067 3 O2 0.9402 1.3901 -2.2039 O.3 1 noname -0.2022 4 C2 1.4260 3.0217 -0.5495 C.2 1 noname 0.0669 5 C3 0.6544 0.4284 -1.1763 C.3 1 noname 0.1011 6 C4 1.6755 4.3034 -0.7653 C.2 1 noname -0.0799 7 C5 0.8242 2.2254 0.5587 C.3 1 noname 0.0695 8 C6 -0.1611 1.0773 0.0427 C.3 1 noname 0.0354 9 C7 0.3569 -0.9143 -1.8813 C.3 1 noname 0.0741 10 N1 1.5978 5.4615 -0.2172 N.3 1 noname -0.1511 11 C8 0.1390 3.0126 1.7165 C.2 1 noname 0.1807 12 C9 -1.5523 1.6422 -0.2112 C.2 1 noname 0.0030 13 C10 -0.1886 0.0032 1.1793 C.3 1 noname -0.0521 14 O3 1.4901 -1.3125 -2.6387 O.3 1 noname -0.3818 15 C11 1.1003 5.8240 1.0895 C.3 1 noname 0.0158 16 C12 2.2881 6.2994 -1.1433 C.3 1 noname 0.0158 17 O4 0.5970 3.1262 2.8740 O.2 1 noname -0.2689 18 C13 -1.1858 3.6309 1.2264 C.2 1 noname 0.1418 19 C14 -1.9768 2.8738 0.2535 C.2 1 noname 0.0646 20 C15 -2.6014 0.8232 -0.8545 C.3 1 noname 0.0903 21 C16 1.2167 -2.5462 -3.2865 C.3 1 noname 0.0357 22 C17 1.3125 7.3157 1.3936 C.3 1 noname 0.0163 23 C18 3.2404 7.1657 -0.2994 C.3 1 noname 0.0163 24 O5 -1.5725 4.7430 1.6460 O.2 1 noname -0.2743 25 C19 -3.2701 3.5435 -0.1239 C.3 1 noname -0.0041 26 O6 -2.3842 -0.5103 -1.2530 O.3 1 noname -0.2023 27 C20 -3.4303 1.6092 -1.8891 C.3 1 noname -0.0136 28 N2 2.5854 7.8707 0.8484 N.3 1 noname -0.1338 29 C21 -4.1690 2.7654 -1.1534 C.3 1 noname 0.0033 30 C22 -3.1374 4.9860 -0.6861 C.3 1 noname -0.0431 31 C23 -3.1365 -1.5020 -0.7305 C.2 1 noname 0.1405 32 C24 3.4698 8.0207 1.8438 C.2 1 noname -0.0345 33 C25 -4.5618 3.7756 -2.2698 C.3 1 noname 0.0602 34 C26 -5.3902 2.1791 -0.3862 C.3 1 noname -0.0565 35 C27 -4.0821 5.1688 -1.8686 C.3 1 noname -0.0258 36 O7 -2.9437 -2.6854 -1.0841 O.2 1 noname -0.2548 37 C28 -4.1753 -1.1924 0.2476 C.3 1 noname 0.0221 38 C29 4.4262 9.0273 1.7780 C.2 1 noname -0.0681 39 C30 3.4309 7.1698 2.9422 C.2 1 noname -0.0681 40 O8 -5.9465 3.8855 -2.6110 O.3 1 noname -0.3924 41 C31 5.3436 9.1829 2.8106 C.2 1 noname -0.0650 42 C32 4.3483 7.3254 3.9748 C.2 1 noname -0.0650 43 C33 5.3047 8.3320 3.9090 C.2 1 noname -0.0919 44 H1 1.5472 0.1393 -0.6218 H 1 noname 0.0643 45 H2 2.1001 4.4638 -1.7563 H 1 noname 0.0756 46 H3 1.7600 1.8440 0.9673 H 1 noname 0.0450 47 H4 0.2382 -1.6817 -1.1164 H 1 noname 0.0594 48 H5 -0.4336 -0.7471 -2.6129 H 1 noname 0.0594 49 H6 -0.1779 -0.9933 0.7378 H 1 noname 0.0241 50 H7 0.6862 0.1272 1.8176 H 1 noname 0.0241 51 H8 -1.0933 0.1272 1.7745 H 1 noname 0.0241 52 H9 0.0251 5.6517 1.0414 H 1 noname 0.0448 53 H10 1.7119 5.2586 1.7926 H 1 noname 0.0448 54 H11 2.8827 5.6364 -1.7717 H 1 noname 0.0448 55 H12 1.5339 6.9452 -1.5930 H 1 noname 0.0448 56 H13 -3.1072 0.5092 0.0585 H 1 noname 0.0658 57 H14 1.0454 -3.3196 -2.5377 H 1 noname 0.0529 58 H15 0.3286 -2.4405 -3.9095 H 1 noname 0.0529 59 H16 2.0664 -2.8256 -3.9095 H 1 noname 0.0529 60 H17 0.5197 7.8515 0.8716 H 1 noname 0.0448 61 H18 1.4047 7.3985 2.4765 H 1 noname 0.0448 62 H19 3.9530 6.4787 0.1571 H 1 noname 0.0448 63 H20 3.5937 7.9596 -0.9575 H 1 noname 0.0448 64 H21 -3.7040 3.5480 0.8759 H 1 noname 0.0360 65 H22 -2.7214 2.0677 -2.5785 H 1 noname 0.0303 66 H23 -4.1934 0.9279 -2.2652 H 1 noname 0.0303 67 H24 -3.4847 5.6653 0.0924 H 1 noname 0.0274 68 H25 -2.1267 5.0825 -1.0826 H 1 noname 0.0274 69 H26 -4.1557 3.3847 -3.2027 H 1 noname 0.0606 70 H27 -5.2187 2.2614 0.6871 H 1 noname 0.0237 71 H28 -6.2887 2.7349 -0.6542 H 1 noname 0.0237 72 H29 -5.5183 1.1303 -0.6542 H 1 noname 0.0237 73 H30 -4.9502 5.7206 -1.5080 H 1 noname 0.0293 74 H31 -3.4926 5.5611 -2.6972 H 1 noname 0.0293 75 H32 -3.7740 -1.3120 1.2540 H 1 noname 0.0336 76 H33 -4.5094 -0.1641 0.1095 H 1 noname 0.0336 77 H34 -5.0179 -1.8699 0.1095 H 1 noname 0.0336 78 H35 4.4567 9.6946 0.9167 H 1 noname 0.0639 79 H36 2.6810 6.3805 2.9938 H 1 noname 0.0639 80 H37 -6.4715 3.9272 -1.8083 H 1 noname 0.2104 81 H38 6.0936 9.9722 2.7590 H 1 noname 0.0623 82 H39 4.3178 6.6581 4.8361 H 1 noname 0.0623 83 H40 6.0241 8.4540 4.7187 H 1 noname 0.0622 @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 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 2 42 32 39 1 43 33 40 1 44 33 35 1 45 38 41 1 46 39 42 2 47 41 43 2 48 42 43 1 49 5 44 1 50 6 45 1 51 7 46 1 52 9 47 1 53 9 48 1 54 13 49 1 55 13 50 1 56 13 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 21 59 1 65 22 60 1 66 22 61 1 67 23 62 1 68 23 63 1 69 25 64 1 70 27 65 1 71 27 66 1 72 30 67 1 73 30 68 1 74 33 69 1 75 34 70 1 76 34 71 1 77 34 72 1 78 35 73 1 79 35 74 1 80 37 75 1 81 37 76 1 82 37 77 1 83 38 78 1 84 39 79 1 85 40 80 1 86 41 81 1 87 42 82 1 88 43 83 1 @SUBSTRUCTURE 1 noname 1