@MOLECULE DB06916 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5398 6.2439 5.5394 O.2 1 noname -0.2907 2 C1 -1.1859 5.2858 6.2601 C.2 1 noname 0.0462 3 N1 -1.0193 3.8927 5.8708 N.3 1 noname -0.0744 4 C2 -0.8307 5.3152 7.7496 C.3 1 noname 0.0893 5 C3 -1.1783 3.8033 4.4289 C.3 1 noname 0.0068 6 N2 -0.2343 6.5383 8.1985 N.3 1 noname -0.0877 7 C4 -2.0707 5.1397 8.6175 C.3 1 noname -0.0274 8 C5 -1.2849 2.3164 4.0438 C.3 1 noname -0.0147 9 C6 0.8990 7.0968 7.6791 C.2 1 noname 0.0355 10 C7 -0.8686 7.0312 9.3826 C.3 1 noname 0.0054 11 C8 -1.6270 5.8119 9.9113 C.3 1 noname -0.0379 12 C9 -1.4619 2.1290 2.5995 C.2 1 noname -0.0536 13 N3 0.8973 8.3968 7.2319 N.2 1 noname -0.2507 14 C10 2.0958 6.3230 7.6470 C.2 1 noname -0.0427 15 C11 -2.7789 2.1715 2.0509 C.2 1 noname -0.0138 16 C12 -0.2977 1.9158 1.7958 C.2 1 noname -0.0560 17 C13 2.0378 8.9771 6.7255 C.2 1 noname 0.0886 18 C14 3.2295 6.8858 7.0656 C.2 1 noname 0.0088 19 C15 -2.8703 2.0199 0.6456 C.2 1 noname 0.0315 20 C16 -0.4022 1.7666 0.3885 C.2 1 noname -0.0172 21 N4 3.1445 8.1689 6.6336 N.2 1 noname -0.2713 22 N5 2.1961 10.3256 6.4935 N.3 1 noname -0.0130 23 C17 4.4657 6.1218 6.9261 C.3 1 noname 0.0353 24 O2 -3.9886 2.0540 -0.0980 O.3 1 noname -0.2451 25 C18 -1.7198 1.8307 -0.1396 C.2 1 noname 0.0304 26 C19 3.2229 10.9256 5.8404 C.2 1 noname -0.0314 27 C20 1.4636 11.3065 7.0512 C.2 1 noname -0.0533 28 C21 -3.4750 1.5930 -1.3600 C.3 1 noname 0.1587 29 O3 -2.0445 1.7331 -1.4404 O.3 1 noname -0.2453 30 N6 3.1482 12.2507 5.9909 N.2 1 noname -0.2370 31 C22 2.0699 12.5111 6.7433 C.2 1 noname 0.0135 32 H1 -0.8267 3.1213 6.4937 H 1 noname 0.1310 33 H2 -0.0730 4.5427 7.8807 H 1 noname 0.0568 34 H3 -2.1322 4.2789 4.2011 H 1 noname 0.0436 35 H4 -0.2569 4.1967 3.9994 H 1 noname 0.0436 36 H5 -2.8815 5.7253 8.1841 H 1 noname 0.0288 37 H6 -2.2096 4.0760 8.8106 H 1 noname 0.0288 38 H7 -0.3253 1.8556 4.2780 H 1 noname 0.0329 39 H8 -2.1988 1.9331 4.4976 H 1 noname 0.0329 40 H9 -0.0765 7.2896 10.0853 H 1 noname 0.0435 41 H10 -1.5870 7.7884 9.0686 H 1 noname 0.0435 42 H11 -2.5149 6.1599 10.4392 H 1 noname 0.0280 43 H12 -0.9170 5.1548 10.4135 H 1 noname 0.0280 44 H13 2.1435 5.3157 8.0609 H 1 noname 0.0675 45 H14 -3.6647 2.3117 2.6703 H 1 noname 0.0654 46 H15 0.6856 1.8661 2.2637 H 1 noname 0.0626 47 H16 0.4716 1.6130 -0.2447 H 1 noname 0.0651 48 H17 4.8570 5.8800 7.9143 H 1 noname 0.0295 49 H18 4.2637 5.2004 6.3798 H 1 noname 0.0295 50 H19 5.1995 6.7145 6.3798 H 1 noname 0.0295 51 H20 4.0003 10.4139 5.2731 H 1 noname 0.1019 52 H21 0.5572 11.1550 7.6373 H 1 noname 0.0813 53 H22 -3.6799 0.5232 -1.4002 H 1 noname 0.0892 54 H23 -3.8901 2.2563 -2.1189 H 1 noname 0.0892 55 H24 1.7487 13.5079 7.0456 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 10 11 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 16 20 2 21 17 21 2 22 17 22 1 23 18 23 1 24 18 21 1 25 19 24 1 26 19 25 2 27 20 25 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 2 33 27 31 2 34 28 29 1 35 30 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 14 44 1 49 15 45 1 50 16 46 1 51 20 47 1 52 23 48 1 53 23 49 1 54 23 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1