@MOLECULE DB03391 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.1743 -4.9027 0.5286 S.3 1 noname -0.1652 2 C1 0.2781 -3.3405 1.4167 C.3 1 noname -0.0051 3 C2 0.4867 -6.2618 1.6667 C.3 1 noname -0.0184 4 C3 0.0126 -2.1852 0.4493 C.3 1 noname -0.0221 5 C4 0.1016 -0.8464 1.2104 C.3 1 noname 0.0591 6 N1 -0.8982 -0.8351 2.2758 N.3 1 noname -0.3217 7 C5 0.2354 0.3256 0.3463 C.2 1 noname 0.0056 8 N2 1.3414 0.3615 -0.2749 N.2 1 noname -0.1996 9 N3 -0.4570 1.4292 -0.0139 N.3 1 noname 0.0606 10 C6 1.4694 1.3264 -1.0746 C.2 1 noname 0.0728 11 C7 0.3264 2.0589 -0.9386 C.2 1 noname 0.0802 12 C8 -1.7420 1.9683 0.3691 C.3 1 noname 0.0985 13 C9 2.5390 1.4974 -1.8757 C.2 1 noname 0.0171 14 O1 0.0712 3.1058 -1.5773 O.2 1 noname -0.2776 15 C10 -2.6839 1.3282 1.4020 C.2 1 noname 0.1427 16 C11 3.7029 0.7044 -1.9975 C.2 1 noname -0.0545 17 O2 -3.8337 0.9732 1.0638 O.2 1 noname -0.2504 18 O3 -2.2691 1.1495 2.6742 O.3 1 noname -0.2146 19 C12 4.7390 1.0905 -2.9128 C.2 1 noname -0.0349 20 C13 3.8461 -0.4851 -1.2030 C.2 1 noname -0.0349 21 C14 5.9198 0.2800 -3.0277 C.2 1 noname -0.0280 22 C15 4.9999 -1.3023 -1.2963 C.2 1 noname -0.0280 23 C16 6.0062 -0.8953 -2.2081 C.2 1 noname 0.0037 24 O4 7.0905 -1.7074 -2.2635 O.3 1 noname -0.2858 25 H1 -0.5403 -3.2751 2.1336 H 1 noname 0.0380 26 H2 1.3046 -3.1766 1.7449 H 1 noname 0.0380 27 H3 0.4042 -5.9028 2.6926 H 1 noname 0.0343 28 H4 -0.2448 -7.0521 1.4984 H 1 noname 0.0343 29 H5 1.4899 -6.6534 1.4984 H 1 noname 0.0343 30 H6 0.8262 -2.1924 -0.2761 H 1 noname 0.0295 31 H7 -1.0187 -2.2909 0.1127 H 1 noname 0.0295 32 H8 1.0328 -0.6948 1.7563 H 1 noname 0.0541 33 H9 -0.6059 -0.8312 3.2426 H 1 noname 0.1190 34 H10 -1.8816 -0.8312 2.0455 H 1 noname 0.1190 35 H11 -1.4628 2.9295 0.8005 H 1 noname 0.0548 36 H12 -2.2904 1.9321 -0.5723 H 1 noname 0.0548 37 H13 2.4521 2.3856 -2.5015 H 1 noname 0.0653 38 H14 -2.2079 0.2100 2.8618 H 1 noname 0.2213 39 H15 4.6299 1.9920 -3.5157 H 1 noname 0.0629 40 H16 3.0569 -0.7758 -0.5097 H 1 noname 0.0629 41 H17 6.7233 0.5479 -3.7138 H 1 noname 0.0650 42 H18 5.1085 -2.2039 -0.6934 H 1 noname 0.0650 43 H19 7.3760 -1.9212 -1.3722 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 2 13 10 11 1 14 11 14 2 15 12 15 1 16 13 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 19 21 1 22 20 22 2 23 21 23 2 24 22 23 1 25 23 24 1 26 2 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 4 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 22 42 1 44 24 43 1 @SUBSTRUCTURE 1 noname 1