@MOLECULE 76968632 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.5415 2.0698 -0.6834 S.3 1 noname -0.0981 2 O1 0.5035 -1.4006 1.8122 O.3 1 noname -0.3802 3 O2 5.4317 -1.1174 0.4035 O.3 1 noname -0.2767 4 N1 0.4090 -2.6622 -4.2537 N.3 1 noname -0.3093 5 C1 0.4967 -0.9802 0.4337 C.3 1 noname 0.1170 6 C2 0.4598 -2.2601 -0.4880 C.3 1 noname -0.0143 7 C3 1.8203 -0.2807 0.1865 C.2 1 noname -0.0032 8 C4 -0.8041 -0.2232 0.2530 C.2 1 noname -0.0136 9 C5 0.4521 -1.8310 -1.9566 C.3 1 noname -0.0370 10 C6 1.9327 1.0399 -0.3880 C.2 1 noname -0.0225 11 C7 0.4163 -3.0722 -2.8504 C.3 1 noname -0.0023 12 C8 -0.8841 1.1390 -0.2534 C.2 1 noname -0.0107 13 C9 3.0448 -0.9875 0.4930 C.2 1 noname -0.0077 14 C10 -2.0455 -0.8989 0.5819 C.2 1 noname -0.0387 15 C11 3.1937 1.5952 -0.7574 C.2 1 noname -0.0213 16 C12 -2.1487 1.7834 -0.4495 C.2 1 noname -0.0319 17 C13 4.2971 -0.4358 0.1380 C.2 1 noname 0.0082 18 C14 -3.2907 -0.2780 0.3535 C.2 1 noname -0.0541 19 C15 4.3660 0.8328 -0.4968 C.2 1 noname -0.0214 20 C16 -3.3227 1.0367 -0.1518 C.2 1 noname -0.0528 21 C17 0.3748 -3.8483 -5.1078 C.3 1 noname -0.0136 22 C18 1.6159 -1.8889 -4.5417 C.3 1 noname -0.0136 23 C19 5.7523 -1.9512 -0.7004 C.3 1 noname 0.0423 24 H1 -0.4400 -2.8366 -0.2733 H 1 noname 0.0303 25 H2 1.3394 -2.8736 -0.2933 H 1 noname 0.0303 26 H3 -0.4275 -1.2175 -2.1513 H 1 noname 0.0281 27 H4 1.3519 -1.2545 -2.1713 H 1 noname 0.0281 28 H5 -0.4835 -3.6487 -2.6357 H 1 noname 0.0430 29 H6 1.2960 -3.6857 -2.6557 H 1 noname 0.0430 30 H7 3.0044 -1.8892 0.9681 H 1 noname 0.0654 31 H8 -2.0169 -1.8359 0.9839 H 1 noname 0.0627 32 H9 0.5264 -0.6124 2.3940 H 1 noname 0.2118 33 H10 3.2532 2.5139 -1.1964 H 1 noname 0.0635 34 H11 -2.2053 2.7430 -0.7904 H 1 noname 0.0634 35 H12 -4.1589 -0.7754 0.5519 H 1 noname 0.0622 36 H13 5.2751 1.2050 -0.7716 H 1 noname 0.0650 37 H14 -4.2303 1.4739 -0.3118 H 1 noname 0.0623 38 H15 1.6105 -1.5832 -5.5880 H 1 noname 0.0394 39 H16 0.3694 -3.5425 -6.1540 H 1 noname 0.0394 40 H17 -0.5250 -4.4248 -4.8931 H 1 noname 0.0394 41 H18 1.2545 -4.4617 -4.9131 H 1 noname 0.0394 42 H19 1.6414 -1.0046 -3.9049 H 1 noname 0.0394 43 H20 2.4956 -2.5024 -4.3470 H 1 noname 0.0394 44 H21 6.6684 -2.5015 -0.4860 H 1 noname 0.0535 45 H22 4.9378 -2.6546 -0.8730 H 1 noname 0.0535 46 H23 5.8967 -1.3373 -1.5894 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