@MOLECULE DB04363 81 84 1 SMALL USER_CHARGES @ATOM 1 O1 7.2030 -9.5792 -4.6928 O.2 1 noname -0.2558 2 C1 6.4512 -8.6051 -4.4729 C.2 1 noname 0.1349 3 O2 5.1561 -8.8107 -4.1520 O.3 1 noname -0.2188 4 C2 6.9737 -7.2448 -4.5632 C.3 1 noname 0.0376 5 C3 5.8565 -6.2474 -4.2503 C.3 1 noname -0.0161 6 C4 6.3683 -4.9151 -4.3387 C.2 1 noname 0.0073 7 C5 6.3917 -4.1397 -5.4259 C.2 1 noname 0.0187 8 C6 6.9170 -4.2023 -3.3488 C.2 1 noname 0.0063 9 N1 6.9023 -3.0295 -5.1000 N.2 1 noname -0.2314 10 C7 6.0024 -4.4153 -6.6905 C.2 1 noname 0.0267 11 C8 7.2791 -3.0442 -3.9004 C.2 1 noname 0.0135 12 C9 7.0808 -4.5994 -1.9849 C.3 1 noname -0.0373 13 C10 6.1838 -3.6080 -7.7516 C.2 1 noname 0.0293 14 C11 8.0164 -2.0598 -3.3772 C.2 1 noname -0.0076 15 N2 6.7320 -2.4421 -7.7568 N.2 1 noname -0.2044 16 C12 5.8475 -3.9162 -8.9982 C.2 1 noname 0.0207 17 C13 8.5391 -0.9698 -4.0631 C.2 1 noname -0.1114 18 C14 6.7857 -1.9864 -8.9457 C.2 1 noname 0.0197 19 C15 6.2391 -2.8918 -9.7520 C.2 1 noname 0.0337 20 C16 5.1954 -5.1091 -9.4418 C.3 1 noname -0.0282 21 N3 9.0194 0.0769 -3.3945 N.3 1 noname -0.0620 22 C17 8.7340 -0.7707 -5.4357 C.2 1 noname -0.0269 23 O3 7.2930 -0.8240 -9.3114 O.3 1 noname -0.2596 24 C18 6.0978 -2.7840 -11.1709 C.3 1 noname -0.0352 25 C19 6.2462 -6.1652 -9.7904 C.3 1 noname -0.0612 26 C20 9.4932 0.9523 -4.2890 C.2 1 noname -0.0855 27 C21 9.3671 0.4534 -5.5807 C.2 1 noname -0.0231 28 C22 8.3442 -1.6799 -6.5095 C.3 1 noname 0.0091 29 C23 9.8750 2.2284 -3.9917 C.2 1 noname -0.0004 30 C24 9.8069 1.0835 -6.8222 C.3 1 noname -0.0164 31 C25 9.2362 2.9836 -3.0963 C.2 1 noname 0.0253 32 C26 8.6780 1.9520 -7.3811 C.3 1 noname 0.0376 33 N4 8.2106 2.6549 -2.3798 N.2 1 noname -0.2049 34 C27 9.4622 4.2836 -2.9546 C.2 1 noname 0.0202 35 C28 9.1178 2.5821 -8.6225 C.2 1 noname 0.1349 36 C29 7.6928 3.6749 -1.8171 C.2 1 noname 0.0196 37 C30 8.4720 4.7116 -2.1723 C.2 1 noname 0.0337 38 C31 10.5292 5.0527 -3.5156 C.3 1 noname -0.0282 39 O4 8.5017 2.3619 -9.6876 O.2 1 noname -0.2558 40 O5 10.1899 3.4025 -8.6202 O.3 1 noname -0.2188 41 O6 6.6198 3.7066 -1.0490 O.3 1 noname -0.2596 42 C32 8.2687 6.0690 -1.7710 C.3 1 noname -0.0352 43 C33 10.1040 5.5942 -4.8819 C.3 1 noname -0.0612 44 H1 5.0617 -8.8258 -3.1967 H 1 noname 0.2213 45 H2 7.7223 -7.1583 -3.7757 H 1 noname 0.0376 46 H3 7.2600 -7.1022 -5.6053 H 1 noname 0.0376 47 H4 5.1064 -6.3261 -5.0372 H 1 noname 0.0322 48 H5 5.5687 -6.3822 -3.2076 H 1 noname 0.0322 49 H6 5.5012 -5.3666 -6.8693 H 1 noname 0.0668 50 H7 7.0883 -5.6875 -1.9217 H 1 noname 0.0280 51 H8 8.0230 -4.2067 -1.6027 H 1 noname 0.0280 52 H9 6.2557 -4.2067 -1.3905 H 1 noname 0.0280 53 H10 8.2063 -2.1531 -2.3079 H 1 noname 0.0665 54 H11 4.6289 -5.4700 -8.5834 H 1 noname 0.0314 55 H12 4.6771 -4.8353 -10.3608 H 1 noname 0.0314 56 H13 9.0237 0.1868 -2.3905 H 1 noname 0.1528 57 H14 7.5163 -0.3124 -8.5304 H 1 noname 0.2199 58 H15 6.0542 -3.7814 -11.6084 H 1 noname 0.0281 59 H16 5.1801 -2.2443 -11.4047 H 1 noname 0.0281 60 H17 6.9513 -2.2443 -11.5811 H 1 noname 0.0281 61 H18 6.6609 -6.5819 -8.8726 H 1 noname 0.0234 62 H19 5.7823 -6.9607 -10.3735 H 1 noname 0.0234 63 H20 7.0440 -5.7052 -10.3735 H 1 noname 0.0234 64 H21 8.4656 -2.7103 -6.1751 H 1 noname 0.0280 65 H22 7.3015 -1.5042 -6.7739 H 1 noname 0.0280 66 H23 8.9747 -1.5042 -7.3811 H 1 noname 0.0280 67 H24 10.7357 2.6678 -4.4960 H 1 noname 0.0665 68 H25 10.6273 1.7465 -6.5476 H 1 noname 0.0322 69 H26 9.9764 0.2700 -7.5276 H 1 noname 0.0322 70 H27 7.8576 1.2890 -7.6557 H 1 noname 0.0376 71 H28 8.5086 2.7655 -6.6757 H 1 noname 0.0376 72 H29 10.6627 5.9015 -2.8450 H 1 noname 0.0314 73 H30 11.3464 4.3488 -3.6732 H 1 noname 0.0314 74 H31 10.4428 3.5960 -7.7145 H 1 noname 0.2213 75 H32 6.8861 3.6987 -0.1267 H 1 noname 0.2199 76 H33 8.2598 6.1287 -0.6827 H 1 noname 0.0281 77 H34 9.0758 6.6883 -2.1622 H 1 noname 0.0281 78 H35 7.3155 6.4247 -2.1622 H 1 noname 0.0281 79 H36 9.8949 4.7617 -5.5537 H 1 noname 0.0234 80 H37 9.2073 6.2034 -4.7682 H 1 noname 0.0234 81 H38 10.9068 6.2034 -5.2972 H 1 noname 0.0234 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 11 1 11 8 12 1 12 9 11 1 13 10 13 2 14 11 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 16 19 2 20 16 20 1 21 17 21 1 22 17 22 2 23 18 23 1 24 18 19 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 26 29 1 31 26 27 2 32 27 30 1 33 29 31 2 34 30 32 1 35 31 33 1 36 31 34 1 37 32 35 1 38 33 36 2 39 34 37 2 40 34 38 1 41 35 39 2 42 35 40 1 43 36 41 1 44 36 37 1 45 37 42 1 46 38 43 1 47 3 44 1 48 4 45 1 49 4 46 1 50 5 47 1 51 5 48 1 52 10 49 1 53 12 50 1 54 12 51 1 55 12 52 1 56 14 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 25 63 1 67 28 64 1 68 28 65 1 69 28 66 1 70 29 67 1 71 30 68 1 72 30 69 1 73 32 70 1 74 32 71 1 75 38 72 1 76 38 73 1 77 40 74 1 78 41 75 1 79 42 76 1 80 42 77 1 81 42 78 1 82 43 79 1 83 43 80 1 84 43 81 1 @SUBSTRUCTURE 1 noname 1