@MOLECULE DB02237 87 89 1 SMALL USER_CHARGES @ATOM 1 O1 -6.6213 0.4297 4.4687 O.2 1 noname -0.2944 2 C1 -5.5421 -0.0171 4.8210 C.2 1 noname 0.1451 3 C2 -4.5992 -0.4630 3.8427 C.3 1 noname 0.1377 4 O2 -4.3141 -1.8382 4.0525 O.3 1 noname -0.3827 5 C3 -3.3095 0.3504 3.9696 C.3 1 noname 0.1156 6 O3 -2.7638 0.1728 5.2685 O.3 1 noname -0.3870 7 C4 -2.3006 -0.1267 2.9230 C.3 1 noname 0.1178 8 O4 -1.1036 0.6281 3.0408 O.3 1 noname -0.3409 9 C5 -2.8886 0.0646 1.5235 C.3 1 noname 0.1060 10 C6 -0.5585 0.4508 4.3383 C.3 1 noname 0.1869 11 O5 -1.9522 -0.3782 0.5521 O.3 1 noname -0.3878 12 C7 -3.1958 1.5463 1.2975 C.3 1 noname 0.0718 13 O6 -0.3059 -0.9805 4.4462 O.3 1 noname -0.3413 14 C8 0.6654 1.3936 4.5551 C.3 1 noname 0.1334 15 O7 -3.7414 1.7238 -0.0014 O.3 1 noname -0.3934 16 C9 0.8557 -1.4613 5.1590 C.3 1 noname 0.1128 17 O8 0.5091 2.6303 3.8752 O.3 1 noname -0.3849 18 C10 1.9883 0.7040 4.1606 C.3 1 noname 0.1138 19 C11 2.1654 -0.6629 4.8588 C.3 1 noname 0.1179 20 C12 0.6780 -1.5105 6.6877 C.3 1 noname 0.0722 21 O9 3.0783 1.5233 4.5700 O.3 1 noname -0.3873 22 O10 3.1574 -1.3964 4.1463 O.3 1 noname -0.3409 23 O11 -0.3996 -2.3768 7.0113 O.3 1 noname -0.3934 24 C13 3.6577 -2.4737 4.9589 C.3 1 noname 0.1869 25 O12 4.2905 -3.3381 3.9735 O.3 1 noname -0.3413 26 C14 4.5216 -2.0688 6.2143 C.3 1 noname 0.1334 27 C15 5.4063 -4.1672 4.3575 C.3 1 noname 0.1128 28 O13 4.1736 -0.8452 6.8632 O.3 1 noname -0.3849 29 C16 6.0118 -2.0670 5.8604 C.3 1 noname 0.1138 30 C17 6.4597 -3.4206 5.2451 C.3 1 noname 0.1179 31 C18 4.9617 -5.4704 5.0601 C.3 1 noname 0.0722 32 O14 6.7449 -1.8659 7.0606 O.3 1 noname -0.3873 33 O15 7.7477 -3.3122 4.6032 O.3 1 noname -0.3409 34 O16 4.1387 -6.2244 4.1823 O.3 1 noname -0.3934 35 C19 8.4025 -4.5989 4.5051 C.3 1 noname 0.1869 36 O17 9.5592 -4.4158 3.6415 O.3 1 noname -0.3413 37 C20 8.6910 -5.3436 5.8601 C.3 1 noname 0.1334 38 C21 10.7756 -5.2356 3.7737 C.3 1 noname 0.1124 39 O18 7.7657 -4.9086 6.8455 O.3 1 noname -0.3849 40 C22 10.1401 -5.0949 6.3643 C.3 1 noname 0.1134 41 C23 11.1722 -5.4748 5.2708 C.3 1 noname 0.1112 42 C24 10.5601 -6.5831 3.0817 C.3 1 noname 0.0722 43 O19 10.3761 -5.8726 7.5287 O.3 1 noname -0.3873 44 O20 12.4080 -4.8300 5.5419 O.3 1 noname -0.3874 45 O21 10.2805 -6.3693 1.7060 O.3 1 noname -0.3934 46 H1 -5.4311 -0.0178 5.9053 H 1 noname 0.1071 47 H2 -5.0698 -0.3766 2.8634 H 1 noname 0.0708 48 H3 -4.2770 -2.0172 4.9949 H 1 noname 0.2111 49 H4 -3.5024 1.4193 3.8783 H 1 noname 0.0661 50 H5 -2.6846 -0.7652 5.4569 H 1 noname 0.2107 51 H6 -2.0094 -1.1631 3.0942 H 1 noname 0.0661 52 H7 -3.7748 -0.5527 1.3763 H 1 noname 0.0653 53 H8 -1.2930 0.6962 5.1054 H 1 noname 0.0951 54 H9 -1.1815 -0.7427 0.9934 H 1 noname 0.2106 55 H10 -3.9880 1.8360 1.9879 H 1 noname 0.0591 56 H11 -2.2511 2.0901 1.2929 H 1 noname 0.0591 57 H12 0.7116 1.7125 5.5963 H 1 noname 0.0682 58 H13 -3.9083 0.8658 -0.3984 H 1 noname 0.2101 59 H14 0.8798 -2.4663 4.7377 H 1 noname 0.0657 60 H15 0.4195 3.3390 4.5166 H 1 noname 0.2108 61 H16 2.0286 0.6016 3.0762 H 1 noname 0.0658 62 H17 2.6050 -0.5163 5.8454 H 1 noname 0.0661 63 H18 1.5637 -1.9784 7.1176 H 1 noname 0.0591 64 H19 0.3655 -0.5223 7.0252 H 1 noname 0.0591 65 H20 3.1152 1.5510 5.5289 H 1 noname 0.2106 66 H21 -0.4816 -2.4427 7.9656 H 1 noname 0.2101 67 H22 2.8170 -2.9950 5.4166 H 1 noname 0.0951 68 H23 4.2869 -2.7602 7.0236 H 1 noname 0.0682 69 H24 5.8195 -4.3893 3.3736 H 1 noname 0.0657 70 H25 4.2082 -0.9666 7.8148 H 1 noname 0.2108 71 H26 6.2335 -1.2390 5.1871 H 1 noname 0.0658 72 H27 6.6569 -4.0814 6.0892 H 1 noname 0.0661 73 H28 5.8454 -6.0866 5.2259 H 1 noname 0.0591 74 H29 4.3185 -5.2031 5.8986 H 1 noname 0.0591 75 H30 6.9768 -2.7166 7.4403 H 1 noname 0.2106 76 H31 3.5407 -6.7723 4.6960 H 1 noname 0.2101 77 H32 7.6987 -5.2446 3.9800 H 1 noname 0.0951 78 H33 8.5144 -6.4145 5.7592 H 1 noname 0.0682 79 H34 11.5520 -4.6606 3.2689 H 1 noname 0.0657 80 H35 8.1256 -5.0778 7.7193 H 1 noname 0.2108 81 H36 10.2731 -4.0610 6.6827 H 1 noname 0.0658 82 H37 11.3358 -6.5465 5.3833 H 1 noname 0.0657 83 H38 11.5030 -7.1294 3.1053 H 1 noname 0.0591 84 H39 9.6582 -7.0345 3.4950 H 1 noname 0.0591 85 H40 10.3308 -6.8051 7.3053 H 1 noname 0.2106 86 H41 12.5332 -4.7646 6.4915 H 1 noname 0.2106 87 H42 10.1903 -7.2160 1.2625 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 7 8 1 8 7 9 1 9 10 8 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 16 19 1 19 16 20 1 20 18 21 1 21 18 19 1 22 19 22 1 23 20 23 1 24 24 22 1 25 24 25 1 26 24 26 1 27 25 27 1 28 26 28 1 29 26 29 1 30 27 30 1 31 27 31 1 32 29 32 1 33 29 30 1 34 30 33 1 35 31 34 1 36 35 33 1 37 35 36 1 38 35 37 1 39 36 38 1 40 37 39 1 41 37 40 1 42 38 41 1 43 38 42 1 44 40 43 1 45 40 41 1 46 41 44 1 47 42 45 1 48 2 46 1 49 3 47 1 50 4 48 1 51 5 49 1 52 6 50 1 53 7 51 1 54 9 52 1 55 10 53 1 56 11 54 1 57 12 55 1 58 12 56 1 59 14 57 1 60 15 58 1 61 16 59 1 62 17 60 1 63 18 61 1 64 19 62 1 65 20 63 1 66 20 64 1 67 21 65 1 68 23 66 1 69 24 67 1 70 26 68 1 71 27 69 1 72 28 70 1 73 29 71 1 74 30 72 1 75 31 73 1 76 31 74 1 77 32 75 1 78 34 76 1 79 35 77 1 80 37 78 1 81 38 79 1 82 39 80 1 83 40 81 1 84 41 82 1 85 42 83 1 86 42 84 1 87 43 85 1 88 44 86 1 89 45 87 1 @SUBSTRUCTURE 1 noname 1