@MOLECULE 50384253 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 -6.9613 -1.7347 0.2883 S 1 noname 0.0460 2 O1 -6.1630 -0.4007 0.6220 O.2 1 noname -0.1914 3 O2 -6.4497 -2.9084 1.2311 O.2 1 noname -0.1914 4 C1 -6.6857 -2.1842 -1.4328 C.3 1 noname 0.0993 5 C2 -8.7197 -1.4667 0.5642 C.3 1 noname 0.0463 6 C3 -5.2749 -2.0046 -1.7628 C.2 1 noname 0.0259 7 N1 -4.3128 -2.7053 -1.0817 N.2 1 noname -0.2472 8 C4 -4.8922 -1.1054 -2.7884 C.2 1 noname -0.0032 9 C5 -2.9535 -2.5728 -1.3175 C.2 1 noname 0.0721 10 C6 -3.4948 -0.9982 -3.0314 C.2 1 noname 0.0453 11 N2 -2.5976 -1.6983 -2.2819 N.2 1 noname -0.2309 12 C7 -1.9164 -3.2958 -0.6419 C.2 1 noname -0.0039 13 N3 -2.9142 -0.3161 -4.0556 N.3 1 noname -0.0926 14 C8 -0.5308 -3.1454 -1.0330 C.2 1 noname 0.0065 15 C9 -2.2845 -4.1574 0.4389 C.2 1 noname -0.0025 16 C10 -2.5574 1.0928 -3.9211 C.3 1 noname 0.0281 17 C11 -2.4602 -1.1058 -5.1988 C.3 1 noname 0.0281 18 C12 0.4233 -3.8677 -0.2814 C.2 1 noname -0.0464 19 C13 -1.3219 -4.8846 1.1817 C.2 1 noname 0.0018 20 C14 -1.1905 1.4524 -4.5908 C.3 1 noname 0.0599 21 C15 -0.9056 -1.0118 -5.3061 C.3 1 noname 0.0599 22 N4 1.7610 -3.9226 -0.3742 N.3 1 noname -0.0405 23 C16 0.0288 -4.6946 0.7791 C.2 1 noname 0.0215 24 O3 -0.3503 0.3011 -4.9556 O.3 1 noname -0.3786 25 C17 2.1835 -4.7545 0.6007 C.2 1 noname -0.0457 26 N5 1.1355 -5.2289 1.3062 N.2 1 noname -0.2306 27 H1 -6.8366 -3.2549 -1.5708 H 1 noname 0.0530 28 H2 -7.1852 -1.4740 -2.0917 H 1 noname 0.0530 29 H3 -8.9189 -1.4363 1.6355 H 1 noname 0.0426 30 H4 -9.0184 -0.5209 0.1122 H 1 noname 0.0426 31 H5 -9.2866 -2.2805 0.1122 H 1 noname 0.0426 32 H6 -5.6263 -0.5323 -3.3547 H 1 noname 0.0675 33 H7 -0.2174 -2.5116 -1.8626 H 1 noname 0.0650 34 H8 -3.3359 -4.2637 0.7061 H 1 noname 0.0631 35 H9 -3.3350 1.6269 -4.4671 H 1 noname 0.0459 36 H10 -2.4416 1.2461 -2.8482 H 1 noname 0.0459 37 H11 -2.7186 -2.1384 -4.9645 H 1 noname 0.0459 38 H12 -2.8871 -0.6232 -6.0780 H 1 noname 0.0459 39 H13 -1.6006 -5.5433 2.0042 H 1 noname 0.0646 40 H14 -1.4232 1.9288 -5.5432 H 1 noname 0.0580 41 H15 -0.6053 1.9870 -3.8426 H 1 noname 0.0580 42 H16 -0.4951 -1.6901 -4.5582 H 1 noname 0.0580 43 H17 -0.6525 -1.1429 -6.3582 H 1 noname 0.0580 44 H18 2.3363 -3.4341 -1.0454 H 1 noname 0.1537 45 H19 3.2263 -5.0079 0.7916 H 1 noname 0.1013 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 1 26 21 24 1 27 22 25 1 28 23 26 1 29 25 26 2 30 4 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 5 31 1 35 8 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1