@MOLECULE DB04461 92 96 1 SMALL USER_CHARGES @ATOM 1 O1 2.0282 0.2114 4.6311 O.2 1 noname -0.2558 2 C1 2.4009 1.0542 3.7865 C.2 1 noname 0.1349 3 O2 3.4870 1.8183 4.0293 O.3 1 noname -0.2188 4 C2 1.6616 1.2122 2.5375 C.3 1 noname 0.0376 5 C3 1.1359 2.6453 2.4337 C.3 1 noname -0.0167 6 C4 0.3967 2.8033 1.1847 C.2 1 noname -0.0380 7 C5 -0.9637 2.5881 0.9823 C.2 1 noname -0.1042 8 C6 0.9072 3.1997 -0.0470 C.2 1 noname -0.0416 9 N1 -1.3059 2.8303 -0.2945 N.3 1 noname -0.0825 10 C7 -1.8629 2.0947 2.0325 C.3 1 noname 0.0376 11 C8 -0.1797 3.2114 -0.9225 C.2 1 noname -0.1289 12 C9 2.2936 3.5342 -0.3595 C.3 1 noname 0.0062 13 C10 -2.2425 0.7184 1.7583 C.2 1 noname -0.1044 14 C11 -0.0917 3.5318 -2.3589 C.3 1 noname 0.0332 15 N2 -1.3571 -0.2377 1.4860 N.3 1 noname -0.0828 16 C12 -3.5277 0.1955 1.7370 C.2 1 noname -0.0380 17 C13 -0.2592 2.3119 -3.1464 C.2 1 noname -0.1042 18 C14 -2.0390 -1.3513 1.2127 C.2 1 noname -0.1290 19 C15 -3.4026 -1.1535 1.4206 C.2 1 noname -0.0418 20 C16 -4.7688 0.9196 1.9959 C.3 1 noname -0.0167 21 N3 0.4061 1.1889 -2.8722 N.3 1 noname -0.0828 22 C17 -1.1066 2.1121 -4.2289 C.2 1 noname -0.0382 23 C18 -1.4123 -2.5931 0.7527 C.3 1 noname 0.0288 24 C19 -4.4687 -2.1465 1.3268 C.3 1 noname 0.0062 25 C20 -5.3089 1.4916 0.6837 C.3 1 noname 0.0376 26 C21 -0.0131 0.2325 -3.7022 C.2 1 noname -0.1291 27 C22 -0.9102 0.7868 -4.6060 C.2 1 noname -0.0416 28 C23 -2.0092 3.0835 -4.8397 C.3 1 noname -0.0167 29 C24 -1.1125 -2.5970 -0.6838 C.2 1 noname -0.1291 30 C25 -6.5499 2.2157 0.9426 C.2 1 noname 0.1349 31 C26 0.4291 -1.1583 -3.6515 C.3 1 noname 0.0332 32 C27 -1.5309 0.1068 -5.7391 C.3 1 noname 0.0062 33 C28 -3.3754 3.0115 -4.1546 C.3 1 noname 0.0376 34 N4 -0.3183 -1.7056 -1.3045 N.3 1 noname -0.0830 35 C29 -0.9405 -3.8296 -1.3027 C.2 1 noname -0.0418 36 O3 -7.1612 2.7651 0.0008 O.2 1 noname -0.2558 37 O4 -7.0374 2.2918 2.1993 O.3 1 noname -0.2188 38 C30 -0.2788 -1.9402 -2.6300 C.2 1 noname -0.1044 39 C31 -4.2780 3.9829 -4.7654 C.2 1 noname 0.1349 40 C32 -0.5087 -3.4052 -2.6878 C.2 1 noname -0.0382 41 C33 -1.1268 -5.1726 -0.7610 C.3 1 noname 0.0062 42 O5 -5.4530 4.0901 -4.3526 O.2 1 noname -0.2558 43 O6 -3.8436 4.7655 -5.7761 O.3 1 noname -0.2188 44 C34 -0.3489 -4.2680 -3.8547 C.3 1 noname -0.0167 45 C35 -1.6711 -4.3390 -4.6213 C.3 1 noname 0.0376 46 C36 -1.5114 -5.2019 -5.7882 C.2 1 noname 0.1349 47 O7 -1.7025 -4.7435 -6.9353 O.2 1 noname -0.2558 48 O8 -1.1573 -6.4948 -5.6282 O.3 1 noname -0.2188 49 H1 3.6113 1.9058 4.9772 H 1 noname 0.2213 50 H2 2.3892 1.0698 1.7384 H 1 noname 0.0376 51 H3 0.7993 0.5499 2.6137 H 1 noname 0.0376 52 H4 0.4084 2.7877 3.2328 H 1 noname 0.0322 53 H5 1.9983 3.3076 2.3575 H 1 noname 0.0322 54 H6 -2.2263 2.7433 -0.7012 H 1 noname 0.1521 55 H7 -1.2876 2.0782 2.9581 H 1 noname 0.0392 56 H8 -2.7764 2.6860 1.9690 H 1 noname 0.0392 57 H9 2.8524 3.6691 0.5666 H 1 noname 0.0280 58 H10 2.7405 2.7266 -0.9391 H 1 noname 0.0280 59 H11 2.3230 4.4568 -0.9391 H 1 noname 0.0280 60 H12 -0.9420 4.1725 -2.5930 H 1 noname 0.0392 61 H13 0.9232 3.8842 -2.5431 H 1 noname 0.0392 62 H14 -0.3522 -0.1367 1.4866 H 1 noname 0.1521 63 H15 -5.4823 0.1749 2.3488 H 1 noname 0.0322 64 H16 -4.4977 1.7603 2.6346 H 1 noname 0.0322 65 H17 1.1098 1.0809 -2.1558 H 1 noname 0.1521 66 H18 -0.4491 -2.6475 1.2601 H 1 noname 0.0392 67 H19 -2.1541 -3.3768 0.9062 H 1 noname 0.0392 68 H20 -4.7824 -2.4386 2.3289 H 1 noname 0.0280 69 H21 -5.3165 -1.7198 0.7906 H 1 noname 0.0280 70 H22 -4.1033 -3.0224 0.7906 H 1 noname 0.0280 71 H23 -4.5954 2.2363 0.3308 H 1 noname 0.0376 72 H24 -5.5800 0.6510 0.0450 H 1 noname 0.0376 73 H25 -1.5844 4.0640 -4.6247 H 1 noname 0.0322 74 H26 -2.1416 2.7616 -5.8727 H 1 noname 0.0322 75 H27 0.1564 -1.5953 -4.6121 H 1 noname 0.0392 76 H28 1.4741 -1.1300 -3.3427 H 1 noname 0.0392 77 H29 -1.4554 -0.9718 -5.6013 H 1 noname 0.0280 78 H30 -2.5809 0.3923 -5.8034 H 1 noname 0.0280 79 H31 -1.0198 0.3923 -6.6585 H 1 noname 0.0280 80 H32 -3.8002 2.0310 -4.3696 H 1 noname 0.0376 81 H33 -3.2430 3.3335 -3.1217 H 1 noname 0.0376 82 H34 0.1807 -0.9613 -0.8386 H 1 noname 0.1521 83 H35 -7.1714 1.4062 2.5447 H 1 noname 0.2213 84 H36 -1.1208 -5.1290 0.3282 H 1 noname 0.0280 85 H37 -2.0809 -5.5733 -1.1033 H 1 noname 0.0280 86 H38 -0.3178 -5.8179 -1.1033 H 1 noname 0.0280 87 H39 -3.5335 4.2135 -6.4977 H 1 noname 0.2213 88 H40 0.3780 -3.7715 -4.4974 H 1 noname 0.0322 89 H41 -0.1407 -5.2643 -3.4645 H 1 noname 0.0322 90 H42 -2.3981 -4.8356 -3.9786 H 1 noname 0.0376 91 H43 -1.8794 -3.3428 -5.0114 H 1 noname 0.0376 92 H44 -1.1017 -6.6978 -4.6916 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 11 1 13 10 13 1 14 11 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 2 23 18 23 1 24 18 19 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 23 29 1 31 25 30 1 32 26 31 1 33 26 27 2 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 2 38 30 36 2 39 30 37 1 40 31 38 1 41 33 39 1 42 34 38 1 43 35 40 1 44 35 41 1 45 38 40 2 46 39 42 2 47 39 43 1 48 40 44 1 49 44 45 1 50 45 46 1 51 46 47 2 52 46 48 1 53 3 49 1 54 4 50 1 55 4 51 1 56 5 52 1 57 5 53 1 58 9 54 1 59 10 55 1 60 10 56 1 61 12 57 1 62 12 58 1 63 12 59 1 64 14 60 1 65 14 61 1 66 15 62 1 67 20 63 1 68 20 64 1 69 21 65 1 70 23 66 1 71 23 67 1 72 24 68 1 73 24 69 1 74 24 70 1 75 25 71 1 76 25 72 1 77 28 73 1 78 28 74 1 79 31 75 1 80 31 76 1 81 32 77 1 82 32 78 1 83 32 79 1 84 33 80 1 85 33 81 1 86 34 82 1 87 37 83 1 88 41 84 1 89 41 85 1 90 41 86 1 91 43 87 1 92 44 88 1 93 44 89 1 94 45 90 1 95 45 91 1 96 48 92 1 @SUBSTRUCTURE 1 noname 1