@MOLECULE DB01089 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 9.2748 1.6351 -4.1442 O.2 1 noname -0.2577 2 C1 9.8210 1.3957 -3.0456 C.2 1 noname 0.0898 3 O2 9.0850 0.9345 -2.0122 O.3 1 noname -0.2030 4 C2 11.1862 1.6045 -2.8880 C.2 1 noname 0.0017 5 C3 7.6876 0.7208 -2.1734 C.3 1 noname 0.0949 6 C4 11.9440 2.0794 -3.9521 C.2 1 noname 0.0204 7 C5 11.7935 1.3383 -1.6664 C.2 1 noname 0.0204 8 C6 7.3781 -0.7931 -1.9015 C.3 1 noname 0.0964 9 C7 6.9161 1.7246 -1.2628 C.3 1 noname -0.0191 10 C8 13.3092 2.2882 -3.7946 C.2 1 noname 0.0514 11 C9 13.1587 1.5471 -1.5088 C.2 1 noname 0.0514 12 O3 7.5022 -1.5106 -3.1253 O.3 1 noname -0.3777 13 C10 6.0037 -1.1493 -1.2292 C.3 1 noname 0.0770 14 C11 5.4039 1.4224 -1.0006 C.3 1 noname -0.0222 15 O4 14.0452 2.7494 -4.8280 O.3 1 noname -0.2641 16 C12 13.9165 2.0220 -2.5729 C.2 1 noname 0.0713 17 O5 13.7486 1.2886 -0.3224 O.3 1 noname -0.2641 18 C13 8.8242 -1.3702 -3.6243 C.3 1 noname 0.0361 19 C14 6.2960 -1.4886 0.2446 C.2 1 noname 0.1421 20 C15 4.9225 -0.0227 -1.4492 C.3 1 noname -0.0206 21 C16 5.0502 1.6962 0.4992 C.3 1 noname 0.0021 22 C17 14.0656 4.1690 -4.7982 C.3 1 noname 0.0424 23 O6 15.2424 2.2248 -2.4199 O.3 1 noname -0.2543 24 C18 13.7178 2.4558 0.4858 C.3 1 noname 0.0424 25 O7 6.0081 -2.6186 0.6948 O.2 1 noname -0.2523 26 O8 6.8632 -0.5655 1.0501 O.3 1 noname -0.2079 27 C19 3.4703 -0.4168 -1.0153 C.3 1 noname -0.0280 28 N1 3.6178 1.4034 0.8141 N.3 1 noname -0.2943 29 C20 15.9449 1.0380 -2.7584 C.3 1 noname 0.0425 30 C21 7.1327 -0.8783 2.4087 C.3 1 noname 0.0453 31 C22 3.1685 -0.0075 0.4575 C.3 1 noname 0.0485 32 C23 2.7739 2.5463 0.3298 C.3 1 noname 0.0030 33 C24 1.7253 -0.1490 0.7496 C.2 1 noname -0.1109 34 C25 1.2478 2.3811 0.5083 C.3 1 noname 0.0258 35 N2 1.0591 -1.2746 1.1080 N.3 1 noname -0.0790 36 C26 0.8756 0.9689 0.8028 C.2 1 noname -0.0255 37 C27 -0.1940 -0.9076 1.4155 C.2 1 noname -0.0876 38 C28 -0.3317 0.5054 1.3134 C.2 1 noname -0.0298 39 C29 -1.2964 -1.7244 1.8245 C.2 1 noname -0.0438 40 C30 -1.5193 1.2035 1.6729 C.2 1 noname -0.0395 41 C31 -2.4880 -1.0282 2.1987 C.2 1 noname -0.0511 42 C32 -2.5985 0.3836 2.1271 C.2 1 noname -0.0540 43 H1 7.4433 0.9496 -3.2108 H 1 noname 0.0637 44 H2 11.4677 2.2881 -4.9101 H 1 noname 0.0659 45 H3 11.1992 0.9659 -0.8320 H 1 noname 0.0659 46 H4 8.1518 -1.1551 -1.2244 H 1 noname 0.0639 47 H5 7.3964 1.6501 -0.2871 H 1 noname 0.0297 48 H6 6.9294 2.6694 -1.8062 H 1 noname 0.0297 49 H7 5.5511 -2.0332 -1.6788 H 1 noname 0.0440 50 H8 4.8593 2.1215 -1.6353 H 1 noname 0.0320 51 H9 9.5216 -1.2962 -2.7899 H 1 noname 0.0529 52 H10 9.0769 -2.2384 -4.2331 H 1 noname 0.0529 53 H11 8.8889 -0.4684 -4.2331 H 1 noname 0.0529 54 H12 4.8140 0.0516 -2.5312 H 1 noname 0.0316 55 H13 5.6256 0.9881 1.0957 H 1 noname 0.0433 56 H14 5.1667 2.7675 0.6627 H 1 noname 0.0433 57 H15 14.0706 4.5106 -3.7631 H 1 noname 0.0535 58 H16 14.9609 4.5301 -5.3043 H 1 noname 0.0535 59 H17 13.1811 4.5558 -5.3043 H 1 noname 0.0535 60 H18 13.7253 2.1698 1.5376 H 1 noname 0.0535 61 H19 14.5918 3.0702 0.2701 H 1 noname 0.0535 62 H20 12.8125 3.0233 0.2701 H 1 noname 0.0535 63 H21 2.7949 0.1705 -1.6374 H 1 noname 0.0289 64 H22 3.4276 -1.5056 -1.0419 H 1 noname 0.0289 65 H23 16.2494 0.5236 -1.8470 H 1 noname 0.0535 66 H24 15.2964 0.3865 -3.3440 H 1 noname 0.0535 67 H25 16.8281 1.2932 -3.3440 H 1 noname 0.0535 68 H26 7.1576 -1.9607 2.5344 H 1 noname 0.0536 69 H27 8.0967 -0.4571 2.6942 H 1 noname 0.0536 70 H28 6.3507 -0.4571 3.0405 H 1 noname 0.0536 71 H29 3.7162 -0.6880 1.1095 H 1 noname 0.0531 72 H30 3.0599 3.3896 0.9584 H 1 noname 0.0434 73 H31 2.9477 2.5846 -0.7456 H 1 noname 0.0434 74 H32 0.9684 2.9493 1.3955 H 1 noname 0.0330 75 H33 0.7887 2.6111 -0.4532 H 1 noname 0.0330 76 H34 1.4286 -2.2141 1.1401 H 1 noname 0.1525 77 H35 -1.2324 -2.8122 1.8494 H 1 noname 0.0642 78 H36 -1.5968 2.2886 1.6053 H 1 noname 0.0629 79 H37 -3.3475 -1.5971 2.5532 H 1 noname 0.0623 80 H38 -3.5364 0.8501 2.4286 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 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 14 9 1 14 10 15 1 15 10 16 2 16 11 17 1 17 11 16 1 18 12 18 1 19 13 19 1 20 13 20 1 21 14 21 1 22 14 20 1 23 15 22 1 24 16 23 1 25 17 24 1 26 19 25 2 27 19 26 1 28 20 27 1 29 21 28 1 30 23 29 1 31 26 30 1 32 27 31 1 33 28 32 1 34 31 28 1 35 31 33 1 36 32 34 1 37 33 35 1 38 33 36 2 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 37 38 2 44 38 40 1 45 39 41 2 46 40 42 2 47 41 42 1 48 5 43 1 49 6 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 9 48 1 54 13 49 1 55 14 50 1 56 18 51 1 57 18 52 1 58 18 53 1 59 20 54 1 60 21 55 1 61 21 56 1 62 22 57 1 63 22 58 1 64 22 59 1 65 24 60 1 66 24 61 1 67 24 62 1 68 27 63 1 69 27 64 1 70 29 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 30 70 1 76 31 71 1 77 32 72 1 78 32 73 1 79 34 74 1 80 34 75 1 81 35 76 1 82 39 77 1 83 40 78 1 84 41 79 1 85 42 80 1 @SUBSTRUCTURE 1 noname 1