@MOLECULE 76968631 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.5655 2.0000 -0.8002 S.3 1 noname -0.0981 2 O1 0.5929 -1.3723 1.8331 O.3 1 noname -0.3802 3 O2 -4.4261 -0.5573 1.1462 O.3 1 noname -0.2767 4 N1 -0.3971 -2.8137 -4.1109 N.3 1 noname -0.3093 5 C1 0.4364 -0.9951 0.4509 C.3 1 noname 0.1170 6 C2 0.1809 -2.2970 -0.4037 C.3 1 noname -0.0143 7 C3 -0.8202 -0.1491 0.3652 C.2 1 noname -0.0032 8 C4 1.7713 -0.4083 0.0411 C.2 1 noname -0.0136 9 C5 0.0120 -1.9158 -1.8758 C.3 1 noname -0.0370 10 C6 -0.8761 1.1433 -0.2780 C.2 1 noname -0.0225 11 C7 -0.2357 -3.1780 -2.7043 C.3 1 noname -0.0023 12 C8 1.9258 0.9196 -0.5354 C.2 1 noname -0.0107 13 C9 -2.0511 -0.6903 0.8974 C.2 1 noname -0.0077 14 C10 2.9631 -1.2190 0.2124 C.2 1 noname -0.0387 15 C11 -2.1158 1.8058 -0.5249 C.2 1 noname -0.0213 16 C12 3.2110 1.4019 -0.9449 C.2 1 noname -0.0319 17 C13 -3.2788 -0.0278 0.6710 C.2 1 noname 0.0082 18 C14 4.2211 -0.7575 -0.2256 C.2 1 noname -0.0541 19 C15 -3.3104 1.1928 -0.0545 C.2 1 noname -0.0214 20 C16 4.3242 0.5294 -0.7893 C.2 1 noname -0.0528 21 C17 -0.6338 -4.0198 -4.9026 C.3 1 noname -0.0136 22 C18 -1.5353 -1.9070 -4.2520 C.3 1 noname -0.0136 23 C19 -4.9861 -1.4252 0.1718 C.3 1 noname 0.0423 24 H1 -0.7238 -2.7918 -0.0504 H 1 noname 0.0303 25 H2 1.0294 -2.9730 -0.2985 H 1 noname 0.0303 26 H3 -0.8366 -1.2398 -1.9810 H 1 noname 0.0281 27 H4 0.9167 -1.4210 -2.2290 H 1 noname 0.0281 28 H5 -1.1404 -3.6728 -2.3510 H 1 noname 0.0430 29 H6 0.6128 -3.8540 -2.5991 H 1 noname 0.0430 30 H7 -2.0332 -1.5544 1.4390 H 1 noname 0.0654 31 H8 2.8893 -2.1347 0.6556 H 1 noname 0.0627 32 H9 0.7524 -0.5711 2.3744 H 1 noname 0.2118 33 H10 -2.1445 2.6944 -1.0248 H 1 noname 0.0635 34 H11 3.3242 2.3379 -1.3342 H 1 noname 0.0634 35 H12 5.0474 -1.3487 -0.1354 H 1 noname 0.0622 36 H13 -4.2082 1.6392 -0.2421 H 1 noname 0.0650 37 H14 5.2406 0.8511 -1.1009 H 1 noname 0.0623 38 H15 -1.6556 -1.6354 -5.3008 H 1 noname 0.0394 39 H16 -0.7541 -3.7482 -5.9514 H 1 noname 0.0394 40 H17 -1.5385 -4.5145 -4.5494 H 1 noname 0.0394 41 H18 0.2148 -4.6958 -4.7974 H 1 noname 0.0394 42 H19 -2.4399 -2.4017 -3.8988 H 1 noname 0.0394 43 H20 -1.3588 -1.0078 -3.6618 H 1 noname 0.0394 44 H21 -5.9125 -1.8528 0.5555 H 1 noname 0.0535 45 H22 -5.1951 -0.8630 -0.7384 H 1 noname 0.0535 46 H23 -4.2807 -2.2261 -0.0497 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 12 1 3 5 2 1 4 2 32 1 5 3 17 1 6 3 23 1 7 4 11 1 8 4 21 1 9 4 22 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 9 1 14 6 24 1 15 6 25 1 16 7 10 2 17 7 13 1 18 8 12 1 19 8 14 2 20 9 11 1 21 9 26 1 22 9 27 1 23 10 15 1 24 11 28 1 25 11 29 1 26 12 16 2 27 13 17 2 28 13 30 1 29 14 18 1 30 14 31 1 31 15 19 2 32 15 33 1 33 16 20 1 34 16 34 1 35 17 19 1 36 18 20 2 37 18 35 1 38 19 36 1 39 20 37 1 40 21 39 1 41 21 40 1 42 21 41 1 43 22 38 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1