@MOLECULE DB01082 79 81 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5650 3.0223 0.2445 O.2 1 noname -0.2923 2 C1 -1.2673 2.1409 -0.5448 C.2 1 noname 0.1493 3 C2 -2.2974 1.0688 -0.9213 C.3 1 noname 0.1767 4 O2 -2.7457 0.3154 0.2117 O.3 1 noname -0.3769 5 C3 -1.6198 0.1625 -1.9436 C.3 1 noname 0.1496 6 C4 -3.4200 1.6534 -1.8100 C.3 1 noname 0.0964 7 O3 -0.7461 -0.8870 -1.4622 O.3 1 noname -0.3386 8 C5 -2.8165 -0.2973 -2.7576 C.3 1 noname 0.1879 9 O4 -3.9078 0.5994 -2.6209 O.3 1 noname -0.3431 10 C6 -4.6578 2.2690 -1.1399 C.3 1 noname -0.0352 11 C7 0.1160 -1.4375 -2.4964 C.3 1 noname 0.1765 12 O5 -2.4518 -0.5508 -4.1176 O.3 1 noname -0.3419 13 O6 0.7693 -2.5757 -1.8494 O.3 1 noname -0.3423 14 C8 1.1038 -0.4583 -3.2520 C.3 1 noname 0.0871 15 C9 -3.5466 -1.2370 -4.7893 C.3 1 noname 0.1076 16 C10 2.0545 -3.0772 -2.3349 C.3 1 noname 0.1123 17 N1 0.7119 0.9517 -3.3609 N.3 1 noname -0.3102 18 C11 2.5148 -0.5158 -2.6378 C.3 1 noname 0.1028 19 C12 -3.3800 -1.1678 -6.3578 C.3 1 noname 0.1095 20 C13 -4.0253 -2.6039 -4.1475 C.3 1 noname 0.0702 21 C14 3.1014 -1.9490 -2.5747 C.3 1 noname 0.1102 22 C15 1.9309 -3.9523 -3.5973 C.3 1 noname 0.0722 23 C16 -0.5556 1.0509 -4.0826 C.3 1 noname -0.0158 24 O7 3.3835 0.2980 -3.4161 O.3 1 noname -0.3884 25 O8 -4.1321 -0.0757 -6.8659 O.3 1 noname -0.3875 26 C17 -3.7843 -2.4794 -7.1172 C.3 1 noname 0.1008 27 N2 -5.4235 -2.7235 -4.2850 N.3 1 noname -0.1191 28 C18 -3.3306 -3.8114 -4.8415 C.3 1 noname 0.0907 29 O9 4.0515 -1.9550 -1.5193 O.3 1 noname -0.3874 30 O10 1.1125 -5.0778 -3.3147 O.3 1 noname -0.3934 31 O11 -3.1235 -2.5218 -8.3734 O.3 1 noname -0.3884 32 C19 -3.5911 -3.8453 -6.3802 C.3 1 noname 0.0698 33 C20 -6.0096 -1.7247 -3.6727 C.2 1 noname -0.1435 34 O12 -1.9325 -3.7563 -4.5992 O.3 1 noname -0.3895 35 N3 -4.6899 -4.6859 -6.6524 N.3 1 noname -0.1191 36 N4 -7.2815 -1.6356 -3.6714 N.2 1 noname -0.2741 37 N5 -5.2888 -0.8173 -3.0616 N.3 1 noname -0.1340 38 C21 -4.7713 -4.8939 -7.9432 C.2 1 noname -0.1435 39 N6 -5.6994 -5.6313 -8.4127 N.2 1 noname -0.2741 40 N7 -3.8992 -4.3444 -8.7515 N.3 1 noname -0.1340 41 H1 -0.2361 2.2891 -0.8653 H 1 noname 0.1075 42 H2 -2.6707 -0.6227 0.0222 H 1 noname 0.2117 43 H3 -0.8158 0.6471 -2.4976 H 1 noname 0.0695 44 H4 -2.9517 2.4480 -2.3909 H 1 noname 0.0637 45 H5 -3.2211 -1.2462 -2.4056 H 1 noname 0.0952 46 H6 -4.5492 2.2150 -0.0567 H 1 noname 0.0258 47 H7 -4.7549 3.3113 -1.4438 H 1 noname 0.0258 48 H8 -5.5476 1.7176 -1.4438 H 1 noname 0.0258 49 H9 -0.5517 -1.7732 -3.2898 H 1 noname 0.0940 50 H10 1.0777 -0.7677 -4.2969 H 1 noname 0.0546 51 H11 -4.3786 -0.5871 -4.5182 H 1 noname 0.0650 52 H12 2.3542 -3.7017 -1.4933 H 1 noname 0.0657 53 H13 1.2349 1.7345 -2.9950 H 1 noname 0.1224 54 H14 2.4813 -0.0916 -1.6343 H 1 noname 0.0647 55 H15 -2.3405 -0.9408 -6.5942 H 1 noname 0.0656 56 H16 -3.8611 -2.6330 -3.0703 H 1 noname 0.0525 57 H17 3.6185 -2.1754 -3.5072 H 1 noname 0.0656 58 H18 1.3888 -3.3840 -4.3531 H 1 noname 0.0591 59 H19 2.9152 -4.3614 -3.8250 H 1 noname 0.0591 60 H20 -1.3764 1.1152 -3.3683 H 1 noname 0.0391 61 H21 -0.5483 1.9431 -4.7089 H 1 noname 0.0391 62 H22 -0.6872 0.1685 -4.7089 H 1 noname 0.0391 63 H23 3.9405 0.8198 -2.8337 H 1 noname 0.2106 64 H24 -4.4853 0.4371 -6.1352 H 1 noname 0.2106 65 H25 -4.8519 -2.3975 -7.3212 H 1 noname 0.0646 66 H26 -5.9451 -3.4419 -4.7667 H 1 noname 0.1311 67 H27 -3.6662 -4.7425 -4.3849 H 1 noname 0.0635 68 H28 4.2630 -2.8614 -1.2843 H 1 noname 0.2106 69 H29 1.0340 -5.1858 -2.3641 H 1 noname 0.2101 70 H30 -2.9871 -3.4361 -8.6326 H 1 noname 0.2106 71 H31 -2.7176 -4.3189 -6.8284 H 1 noname 0.0525 72 H32 -1.7717 -3.7499 -3.6528 H 1 noname 0.2105 73 H33 -5.3434 -5.0921 -5.9981 H 1 noname 0.1311 74 H34 -7.6164 -1.6122 -2.7189 H 1 noname 0.1898 75 H35 -4.3261 -1.0116 -2.8261 H 1 noname 0.1267 76 H36 -5.6959 0.0765 -2.8261 H 1 noname 0.1267 77 H37 -6.2191 -6.0442 -7.6514 H 1 noname 0.1898 78 H38 -3.0967 -4.8725 -9.0631 H 1 noname 0.1267 79 H39 -4.0293 -3.3925 -9.0631 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 11 7 1 11 8 12 1 12 8 9 1 13 11 13 1 14 11 14 1 15 15 12 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 16 21 1 22 16 22 1 23 17 23 1 24 18 24 1 25 18 21 1 26 19 25 1 27 19 26 1 28 20 27 1 29 20 28 1 30 21 29 1 31 22 30 1 32 26 31 1 33 26 32 1 34 27 33 1 35 28 34 1 36 28 32 1 37 32 35 1 38 33 36 2 39 33 37 1 40 35 38 1 41 38 39 2 42 38 40 1 43 2 41 1 44 4 42 1 45 5 43 1 46 6 44 1 47 8 45 1 48 10 46 1 49 10 47 1 50 10 48 1 51 11 49 1 52 14 50 1 53 15 51 1 54 16 52 1 55 17 53 1 56 18 54 1 57 19 55 1 58 20 56 1 59 21 57 1 60 22 58 1 61 22 59 1 62 23 60 1 63 23 61 1 64 23 62 1 65 24 63 1 66 25 64 1 67 26 65 1 68 27 66 1 69 28 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 74 34 72 1 75 35 73 1 76 36 74 1 77 37 75 1 78 37 76 1 79 39 77 1 80 40 78 1 81 40 79 1 @SUBSTRUCTURE 1 noname 1