@MOLECULE 72941952 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8380 -3.2552 -1.3342 S.3 1 noname -0.1872 2 O1 2.2498 3.4540 0.5750 O.3 1 noname -0.2842 3 N1 -2.2108 -1.0584 -0.2039 N.2 1 noname -0.1982 4 N2 -5.0470 -2.3296 -1.7159 N.3 1 noname -0.3245 5 C1 3.7468 1.0952 0.2275 C.3 1 noname 0.0273 6 C2 -0.6088 3.9005 0.4466 C.3 1 noname 0.0273 7 C3 2.2001 1.1462 0.1394 C.2 1 noname -0.0191 8 C4 0.0900 2.5339 0.2559 C.2 1 noname -0.0191 9 C5 1.5031 2.3781 0.3168 C.2 1 noname 0.0027 10 C6 1.3809 -0.0142 -0.0454 C.2 1 noname -0.0318 11 C7 -0.6424 1.3209 0.0749 C.2 1 noname -0.0318 12 C8 4.1195 0.9007 1.7359 C.3 1 noname -0.0560 13 C9 4.3123 -0.0871 -0.6364 C.3 1 noname -0.0560 14 C10 4.5528 2.3654 -0.3103 C.3 1 noname -0.0560 15 C11 -0.8365 4.0749 1.9880 C.3 1 noname -0.0560 16 C12 -1.9850 3.9310 -0.3080 C.3 1 noname -0.0560 17 C13 0.1266 5.1994 -0.1163 C.3 1 noname -0.0560 18 C14 -0.0342 0.0625 -0.1269 C.2 1 noname -0.0435 19 C15 -0.8556 -1.0703 -0.4529 C.2 1 noname 0.0519 20 C16 -0.4247 -2.2315 -1.1029 C.2 1 noname 0.0497 21 C17 -2.9463 -2.1118 -0.6046 C.2 1 noname 0.0818 22 C18 -4.3932 -2.2209 -0.4144 C.3 1 noname 0.0453 23 H1 1.7853 -0.9615 -0.1094 H 1 noname 0.0633 24 H2 -1.6634 1.3592 0.0897 H 1 noname 0.0633 25 H3 5.6203 2.1624 -0.4585 H 1 noname 0.0239 26 H4 5.1984 0.8548 1.8576 H 1 noname 0.0239 27 H5 3.6923 -0.0165 2.1367 H 1 noname 0.0239 28 H6 3.7524 1.7315 2.3461 H 1 noname 0.0239 29 H7 5.4007 -0.0906 -0.6298 H 1 noname 0.0239 30 H8 3.9909 -1.0568 -0.2704 H 1 noname 0.0239 31 H9 3.9751 0.0306 -1.6686 H 1 noname 0.0239 32 H10 4.5438 3.2224 0.3327 H 1 noname 0.0239 33 H11 4.1682 2.6785 -1.2756 H 1 noname 0.0239 34 H12 -1.3330 5.0164 2.1948 H 1 noname 0.0239 35 H13 -1.4561 3.2735 2.3885 H 1 noname 0.0239 36 H14 0.1074 4.0657 2.5379 H 1 noname 0.0239 37 H15 -2.4658 4.8984 -0.2311 H 1 noname 0.0239 38 H16 -2.7024 3.2203 0.0819 H 1 noname 0.0239 39 H17 -1.8198 3.7144 -1.3653 H 1 noname 0.0239 40 H18 -0.5624 6.0431 -0.2237 H 1 noname 0.0239 41 H19 0.5270 5.0181 -1.1024 H 1 noname 0.0239 42 H20 0.9388 5.5996 0.4740 H 1 noname 0.0239 43 H21 1.6802 4.0895 1.0042 H 1 noname 0.2182 44 H22 0.5309 -2.4551 -1.4314 H 1 noname 0.0763 45 H23 -4.7595 -1.3344 0.1033 H 1 noname 0.0501 46 H24 -4.6242 -3.1462 0.1134 H 1 noname 0.0501 47 H25 -6.0576 -2.4059 -1.5842 H 1 noname 0.1188 48 H26 -4.8378 -1.4984 -2.2727 H 1 noname 0.1188 @BOND 1 1 20 1 2 1 21 1 3 2 9 1 4 2 43 1 5 3 19 1 6 3 21 2 7 4 22 1 8 4 47 1 9 4 48 1 10 5 7 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 8 1 15 6 15 1 16 6 16 1 17 6 17 1 18 7 9 2 19 7 10 1 20 8 9 1 21 8 11 2 22 10 18 2 23 10 23 1 24 11 18 1 25 11 24 1 26 12 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 32 14 25 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 17 42 1 44 18 19 1 45 19 20 2 46 20 44 1 47 21 22 1 48 22 45 1 49 22 46 1 @SUBSTRUCTURE 1 noname 1