@MOLECULE DB02588 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2150 -2.2571 0.5754 O.2 1 noname -0.2472 2 C1 -0.7491 -1.1281 0.5240 C.2 1 noname 0.1230 3 O2 -1.9548 -0.9250 1.0965 O.3 1 noname -0.2103 4 C2 -0.1156 -0.1043 -0.1085 C.2 1 noname 0.0920 5 N1 1.1809 -0.1339 -0.1025 N.2 1 noname -0.1992 6 C3 -0.9751 0.9185 -0.7264 C.2 1 noname 0.0206 7 C4 1.9870 0.8653 -0.6972 C.3 1 noname 0.2060 8 C5 -2.2997 0.9802 -0.6246 C.2 1 noname -0.0482 9 C6 -0.0745 1.9229 -1.5238 C.3 1 noname 0.0764 10 O3 1.2657 2.1030 -0.9708 O.3 1 noname -0.3463 11 C7 2.5893 0.3280 -1.9970 C.3 1 noname 0.2643 12 O4 3.3836 -0.8145 -1.7138 O.3 1 noname -0.3472 13 N2 3.3727 1.2991 -2.5748 N.2 1 noname -0.1926 14 C8 1.5376 -0.0335 -2.8959 C.2 1 noname 0.1655 15 C9 3.9426 -1.3131 -2.9201 C.3 1 noname 0.0392 16 C10 4.3748 1.7697 -1.9424 C.2 1 noname 0.0410 17 O5 1.8049 -0.4868 -3.9966 O.2 1 noname -0.2840 18 O6 4.6602 1.3247 -0.7329 O.3 1 noname -0.2586 19 C11 5.1895 2.7796 -2.5434 C.3 1 noname 0.1338 20 C12 6.2632 3.1488 -1.6256 C.2 1 noname -0.0581 21 C13 4.3728 3.9543 -2.8346 C.2 1 noname 0.1428 22 C14 7.5900 2.9837 -2.0058 C.2 1 noname -0.0423 23 C15 5.9587 3.6652 -0.3715 C.2 1 noname -0.0423 24 O7 4.2611 4.3619 -4.0110 O.2 1 noname -0.2504 25 O8 3.7382 4.6003 -1.8333 O.3 1 noname -0.2146 26 C16 8.6122 3.3352 -1.1319 C.2 1 noname -0.0298 27 C17 6.9809 4.0167 0.5023 C.2 1 noname -0.0298 28 C18 8.3077 3.8516 0.1221 C.2 1 noname -0.0015 29 O9 9.3005 4.1929 0.9708 O.3 1 noname -0.2861 30 H1 -1.8621 -0.9406 2.0519 H 1 noname 0.2217 31 H2 2.7179 1.1014 0.0762 H 1 noname 0.0923 32 H3 -2.7987 1.9484 -0.5828 H 1 noname 0.0542 33 H4 -2.8864 0.0625 -0.5828 H 1 noname 0.0542 34 H5 0.0961 1.4869 -2.5082 H 1 noname 0.0619 35 H6 -0.5370 2.9060 -1.4359 H 1 noname 0.0619 36 H7 0.4627 0.0413 -2.7316 H 1 noname 0.1098 37 H8 3.9339 -2.4029 -2.9014 H 1 noname 0.0530 38 H9 3.3540 -0.9596 -3.7667 H 1 noname 0.0530 39 H10 4.9690 -0.9596 -3.0183 H 1 noname 0.0530 40 H11 4.6593 0.3647 -0.7367 H 1 noname 0.2195 41 H12 5.6086 2.3784 -3.4662 H 1 noname 0.0548 42 H13 7.8288 2.5787 -2.9892 H 1 noname 0.0626 43 H14 4.9183 3.7947 -0.0734 H 1 noname 0.0626 44 H15 3.3560 3.9586 -1.2301 H 1 noname 0.2213 45 H16 9.6526 3.2057 -1.4301 H 1 noname 0.0650 46 H17 6.7421 4.4217 1.4857 H 1 noname 0.0650 47 H18 8.9978 4.0889 1.8759 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 7 5 1 7 6 8 2 8 6 9 1 9 7 10 1 10 11 7 1 11 9 10 1 12 11 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 2 18 16 18 1 19 19 16 1 20 19 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 2 25 21 25 1 26 22 26 1 27 23 27 2 28 26 28 2 29 27 28 1 30 28 29 1 31 3 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 9 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 18 40 1 42 19 41 1 43 22 42 1 44 23 43 1 45 25 44 1 46 26 45 1 47 27 46 1 48 29 47 1 @SUBSTRUCTURE 1 noname 1