@MOLECULE DB01145 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3885 -2.1887 -0.1005 S 1 noname -0.1008 2 O1 -0.8622 -3.1218 1.0966 O.2 1 noname -0.2022 3 O2 0.9337 -2.7884 -0.7487 O.2 1 noname -0.2022 4 C1 -0.0661 -0.5987 0.5005 C.2 1 noname -0.0192 5 C2 -1.6340 -2.1107 -1.2986 C.2 1 noname -0.0192 6 C3 -0.7693 -0.1146 1.5974 C.2 1 noname 0.0091 7 C4 0.8960 0.1945 -0.1137 C.2 1 noname 0.0091 8 C5 -2.8982 -1.6441 -0.9576 C.2 1 noname 0.0091 9 C6 -1.3707 -2.5148 -2.6022 C.2 1 noname 0.0091 10 C7 -0.5102 1.1629 2.0803 C.2 1 noname -0.0436 11 C8 1.1550 1.4720 0.3692 C.2 1 noname -0.0436 12 C9 -3.8990 -1.5815 -1.9202 C.2 1 noname -0.0436 13 C10 -2.3714 -2.4522 -3.5649 C.2 1 noname -0.0436 14 C11 0.4519 1.9562 1.4661 C.2 1 noname -0.0020 15 C12 -3.6356 -1.9855 -3.2239 C.2 1 noname -0.0020 16 N1 0.7016 3.1877 1.9316 N.3 1 noname -0.1342 17 N2 -4.6003 -1.9252 -4.1519 N.3 1 noname -0.1342 18 C13 1.7167 3.1241 2.9081 C.3 1 noname 0.0863 19 C14 -4.5649 -0.6661 -4.7855 C.3 1 noname 0.0863 20 S2 2.0521 4.7784 3.5334 S.2 1 noname 0.1670 21 S3 -5.8608 -0.5850 -6.0321 S.2 1 noname 0.1670 22 O3 2.5259 5.7115 2.3363 O.2 1 noname -0.2647 23 O4 0.6468 5.4159 4.2224 O.3 1 noname -0.2254 24 O5 -7.2769 -0.7896 -5.3386 O.2 1 noname -0.2647 25 O6 -5.6149 -1.8005 -7.1802 O.3 1 noname -0.2254 26 H1 -1.5237 -0.7366 2.0790 H 1 noname 0.0639 27 H2 1.4473 -0.1851 -0.9739 H 1 noname 0.0639 28 H3 -3.1047 -1.3273 0.0647 H 1 noname 0.0639 29 H4 -0.3793 -2.8807 -2.8696 H 1 noname 0.0639 30 H5 -1.0616 1.5426 2.9405 H 1 noname 0.0639 31 H6 1.9095 2.0940 -0.1124 H 1 noname 0.0639 32 H7 -4.8903 -1.2156 -1.6528 H 1 noname 0.0639 33 H8 -2.1649 -2.7690 -4.5872 H 1 noname 0.0639 34 H9 0.2150 4.0109 1.6068 H 1 noname 0.1287 35 H10 -5.2362 -2.6873 -4.3390 H 1 noname 0.1287 36 H11 1.2608 2.5051 3.6808 H 1 noname 0.0540 37 H12 2.5667 2.7475 2.3390 H 1 noname 0.0540 38 H13 -4.7779 0.0167 -3.9630 H 1 noname 0.0540 39 H14 -3.5801 -0.6660 -5.2527 H 1 noname 0.0540 40 H15 0.7168 5.3841 5.1793 H 1 noname 0.2213 41 H16 -5.4464 -2.6333 -6.7334 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 14 1 15 12 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 23 40 1 42 25 41 1 @SUBSTRUCTURE 1 noname 1