@MOLECULE DB00826 94 97 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9003 0.6877 -6.4708 O.2 1 noname -0.2608 2 C1 -2.6761 -0.5055 -6.1732 C.2 1 noname 0.0956 3 O2 -3.0582 -1.6694 -6.9281 O.3 1 noname -0.2073 4 C2 -1.9915 -0.9838 -5.0190 C.2 1 noname 0.0588 5 C3 -3.6798 -1.3028 -8.1707 C.3 1 noname 0.0683 6 C4 -2.1474 -0.6632 -3.7360 C.2 1 noname -0.0093 7 C5 -3.5504 -2.3857 -9.2580 C.3 1 noname -0.0078 8 C6 -5.2045 -1.1437 -8.0168 C.3 1 noname -0.0377 9 C7 -1.2104 -1.5006 -3.0819 C.3 1 noname 0.1030 10 C8 -2.2273 -2.8221 -9.5872 C.2 1 noname -0.0761 11 O3 -0.1707 -0.6937 -2.5180 O.3 1 noname -0.3649 12 C9 -0.8845 -1.5429 -1.6105 C.3 1 noname 0.0908 13 C10 -2.0589 -3.6009 -10.6544 C.2 1 noname -0.0697 14 C11 -0.2765 -2.9623 -1.3836 C.3 1 noname 0.0026 15 C12 -0.8312 -4.0267 -10.8885 C.2 1 noname -0.0644 16 C13 1.0703 -3.4234 -2.0147 C.3 1 noname 0.0618 17 C14 -0.3959 -4.7916 -11.8909 C.2 1 noname -0.0626 18 O4 2.1292 -2.5934 -1.5507 O.3 1 noname -0.3927 19 C15 1.0213 -3.4939 -3.5714 C.3 1 noname 0.0275 20 C16 0.8591 -4.9840 -11.5726 C.2 1 noname -0.0624 21 C17 2.2723 -3.9526 -4.3381 C.3 1 noname 0.1705 22 C18 1.8390 -5.8039 -11.9657 C.2 1 noname -0.0623 23 O5 1.8832 -4.1829 -5.7165 O.3 1 noname -0.3455 24 O6 2.6499 -5.2131 -3.7580 O.3 1 noname -0.3651 25 C19 3.3989 -2.8565 -4.2086 C.3 1 noname 0.0283 26 C20 2.8184 -5.5953 -11.0870 C.2 1 noname -0.0609 27 C21 3.0361 -4.6066 -6.4945 C.3 1 noname 0.0785 28 C22 3.9543 -2.3280 -5.5687 C.3 1 noname 0.0739 29 C23 2.6581 -6.1796 -9.8912 C.2 1 noname -0.0584 30 C24 4.0339 -3.3926 -6.7021 C.3 1 noname 0.0973 31 C25 2.4644 -5.4069 -7.6554 C.3 1 noname 0.0046 32 O7 3.2080 -1.1818 -5.9680 O.3 1 noname -0.3918 33 C26 3.4463 -5.7169 -8.8052 C.3 1 noname 0.0818 34 C27 5.4954 -3.8529 -6.6861 C.2 1 noname 0.1390 35 O8 4.6130 -6.4979 -8.5090 O.3 1 noname -0.3423 36 O9 5.9615 -4.4186 -5.6736 O.2 1 noname -0.2531 37 O10 6.2796 -3.6475 -7.7656 O.3 1 noname -0.2167 38 C28 5.6164 -6.4034 -9.5863 C.3 1 noname 0.1859 39 O11 6.6629 -7.4017 -9.2754 O.3 1 noname -0.3440 40 C29 6.1916 -4.9395 -9.9104 C.3 1 noname 0.1226 41 C30 7.9644 -7.3100 -9.8882 C.3 1 noname 0.0856 42 O12 5.3321 -3.9583 -9.3493 O.3 1 noname -0.3860 43 C31 7.6327 -4.7166 -9.3971 C.3 1 noname 0.0643 44 C32 8.5844 -5.8890 -9.7623 C.3 1 noname 0.0979 45 C33 8.9031 -8.3345 -9.2477 C.3 1 noname -0.0359 46 N1 7.6112 -4.5403 -7.9459 N.3 1 noname -0.3231 47 O13 9.2893 -5.5729 -10.9537 O.3 1 noname -0.3886 48 H1 -1.2064 -1.7302 -5.1393 H 1 noname 0.0684 49 H2 -3.1309 -0.3871 -8.3901 H 1 noname 0.0610 50 H3 -2.8433 0.0741 -3.3357 H 1 noname 0.0606 51 H4 -4.0255 -3.2833 -8.8622 H 1 noname 0.0336 52 H5 -3.9121 -1.9413 -10.1852 H 1 noname 0.0336 53 H6 -5.4620 -1.1168 -6.9580 H 1 noname 0.0257 54 H7 -5.5227 -0.2157 -8.4918 H 1 noname 0.0257 55 H8 -5.7075 -1.9860 -8.4918 H 1 noname 0.0257 56 H9 -1.4267 -2.3097 -3.7795 H 1 noname 0.0676 57 H10 -1.3362 -2.5580 -9.0177 H 1 noname 0.0576 58 H11 -1.3313 -1.3060 -0.6449 H 1 noname 0.0635 59 H12 -2.8878 -3.8770 -11.3062 H 1 noname 0.0619 60 H13 -0.0836 -2.9944 -0.3113 H 1 noname 0.0320 61 H14 -1.0122 -3.6343 -1.8254 H 1 noname 0.0320 62 H15 -0.0831 -3.7066 -10.1632 H 1 noname 0.0622 63 H16 1.3429 -4.4105 -1.6415 H 1 noname 0.0603 64 H17 -0.9353 -5.1683 -12.7599 H 1 noname 0.0622 65 H18 2.1350 -2.5889 -0.5907 H 1 noname 0.2104 66 H19 0.2726 -4.2537 -3.7956 H 1 noname 0.0348 67 H20 0.8673 -2.4647 -3.8955 H 1 noname 0.0348 68 H21 1.1627 -4.2915 -10.7876 H 1 noname 0.0622 69 H22 1.8393 -6.4894 -12.8132 H 1 noname 0.0622 70 H23 2.6291 -5.1439 -2.8007 H 1 noname 0.2136 71 H24 2.9248 -1.9970 -3.7347 H 1 noname 0.0348 72 H25 4.2406 -3.3508 -3.7235 H 1 noname 0.0348 73 H26 3.6906 -4.9884 -11.3297 H 1 noname 0.0620 74 H27 3.6668 -5.3332 -5.9821 H 1 noname 0.0614 75 H28 4.9691 -1.9570 -5.4254 H 1 noname 0.0611 76 H29 1.9285 -6.9849 -9.8066 H 1 noname 0.0603 77 H30 3.7613 -2.9601 -7.6647 H 1 noname 0.0463 78 H31 2.1948 -6.3732 -7.2292 H 1 noname 0.0323 79 H32 1.6946 -4.7686 -8.0890 H 1 noname 0.0323 80 H33 2.9021 -0.7118 -5.1888 H 1 noname 0.2104 81 H34 4.0093 -4.8460 -9.1410 H 1 noname 0.0650 82 H35 6.5465 -4.4934 -8.1329 H 1 noname 0.2213 83 H36 5.0921 -6.7180 -10.4886 H 1 noname 0.0951 84 H37 6.1866 -4.7406 -10.9821 H 1 noname 0.0671 85 H38 7.7693 -7.5413 -10.9354 H 1 noname 0.0629 86 H39 5.3741 -4.0063 -8.3914 H 1 noname 0.2107 87 H40 8.0192 -3.7941 -9.8303 H 1 noname 0.0519 88 H41 9.3170 -5.9463 -8.9573 H 1 noname 0.0645 89 H42 8.8353 -8.2606 -8.1624 H 1 noname 0.0258 90 H43 8.6150 -9.3376 -9.5623 H 1 noname 0.0258 91 H44 9.9275 -8.1352 -9.5623 H 1 noname 0.0258 92 H45 8.4784 -4.4794 -7.4317 H 1 noname 0.1188 93 H46 6.7292 -4.4794 -7.4576 H 1 noname 0.1188 94 H47 9.5508 -6.3840 -11.3956 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 10 13 2 13 12 11 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 1 20 17 20 1 21 19 21 1 22 20 22 2 23 21 23 1 24 21 24 1 25 21 25 1 26 22 26 1 27 27 23 1 28 25 28 1 29 26 29 2 30 27 30 1 31 27 31 1 32 28 32 1 33 28 30 1 34 29 33 1 35 30 34 1 36 31 33 1 37 33 35 1 38 34 36 2 39 34 37 1 40 38 35 1 41 38 39 1 42 38 40 1 43 39 41 1 44 40 42 1 45 40 43 1 46 41 44 1 47 41 45 1 48 43 46 1 49 43 44 1 50 44 47 1 51 4 48 1 52 5 49 1 53 6 50 1 54 7 51 1 55 7 52 1 56 8 53 1 57 8 54 1 58 8 55 1 59 9 56 1 60 10 57 1 61 12 58 1 62 13 59 1 63 14 60 1 64 14 61 1 65 15 62 1 66 16 63 1 67 17 64 1 68 18 65 1 69 19 66 1 70 19 67 1 71 20 68 1 72 22 69 1 73 24 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 27 74 1 78 28 75 1 79 29 76 1 80 30 77 1 81 31 78 1 82 31 79 1 83 32 80 1 84 33 81 1 85 37 82 1 86 38 83 1 87 40 84 1 88 41 85 1 89 42 86 1 90 43 87 1 91 44 88 1 92 45 89 1 93 45 90 1 94 45 91 1 95 46 92 1 96 46 93 1 97 47 94 1 @SUBSTRUCTURE 1 noname 1