@MOLECULE DB03220 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 9.5830 -3.5998 0.1580 O.2 1 noname -0.2854 2 C1 9.3916 -2.3645 0.1588 C.2 1 noname 0.0418 3 N1 10.4252 -1.5263 0.0021 N.3 1 noname -0.0777 4 C2 8.1066 -1.8605 0.3222 C.2 1 noname 0.0530 5 N2 7.7558 -0.5709 0.3434 N.2 1 noname -0.2123 6 C3 6.9386 -2.6056 0.4952 C.2 1 noname -0.0304 7 C4 6.4287 -0.4920 0.4946 C.2 1 noname -0.0341 8 N3 5.9108 -1.7409 0.5937 N.3 1 noname -0.0193 9 C5 4.5674 -2.2106 0.8817 C.3 1 noname -0.0274 10 C6 3.5571 -2.1759 -0.2851 C.3 1 noname 0.0702 11 C7 4.1125 -1.5739 2.2130 C.3 1 noname -0.0275 12 O2 4.0319 -2.9907 -1.3467 O.3 1 noname -0.3913 13 C8 3.3977 -0.7366 -0.7789 C.3 1 noname -0.0371 14 C9 2.7379 -1.8348 2.8498 C.3 1 noname 0.0104 15 C10 2.6651 -1.0295 4.0809 C.2 1 noname -0.0437 16 C11 3.2815 -1.3501 5.3444 C.2 1 noname -0.0446 17 C12 1.8713 0.1366 3.9435 C.2 1 noname -0.0605 18 C13 3.0076 -0.4514 6.4802 C.2 1 noname -0.0425 19 C14 4.1348 -2.4837 5.5676 C.2 1 noname -0.0477 20 C15 1.6482 1.0065 5.0290 C.2 1 noname -0.0584 21 C16 2.2032 0.7014 6.2991 C.2 1 noname -0.0557 22 C17 3.5279 -0.7055 7.7905 C.2 1 noname -0.0476 23 C18 4.6525 -2.7195 6.8733 C.2 1 noname -0.0568 24 C19 4.3448 -1.8538 7.9675 C.2 1 noname -0.0569 25 H1 11.3657 -1.8897 -0.0570 H 1 noname 0.1275 26 H2 10.2638 -0.5310 -0.0570 H 1 noname 0.1275 27 H3 6.8442 -3.6904 0.5454 H 1 noname 0.0816 28 H4 5.8618 0.4383 0.5311 H 1 noname 0.1015 29 H5 4.6826 -3.2882 0.9983 H 1 noname 0.0536 30 H6 2.5952 -2.6038 -0.0030 H 1 noname 0.0616 31 H7 4.8142 -1.9728 2.9456 H 1 noname 0.0290 32 H8 4.0970 -0.5053 1.9987 H 1 noname 0.0290 33 H9 3.9268 -3.9156 -1.1118 H 1 noname 0.2105 34 H10 3.3233 -0.0651 0.0765 H 1 noname 0.0257 35 H11 4.2627 -0.4616 -1.3825 H 1 noname 0.0257 36 H12 2.4935 -0.6576 -1.3825 H 1 noname 0.0257 37 H13 1.9762 -1.4416 2.1766 H 1 noname 0.0317 38 H14 2.7046 -2.8792 3.1600 H 1 noname 0.0317 39 H15 1.4210 0.3702 2.9788 H 1 noname 0.0625 40 H16 4.3879 -3.1606 4.7516 H 1 noname 0.0629 41 H17 1.0516 1.9076 4.8875 H 1 noname 0.0622 42 H18 2.0092 1.3602 7.1455 H 1 noname 0.0629 43 H19 3.3086 -0.0442 8.6287 H 1 noname 0.0629 44 H20 5.2986 -3.5816 7.0389 H 1 noname 0.0622 45 H21 4.7417 -2.0741 8.9585 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 7 8 1 9 9 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 14 15 1 16 15 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 18 21 1 22 18 22 2 23 19 23 1 24 20 21 2 25 22 24 1 26 23 24 2 27 3 25 1 28 3 26 1 29 6 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1