@MOLECULE 50384260 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.8975 2.2653 -2.3536 S 1 noname 0.0491 2 O1 4.3494 1.9703 -2.9308 O.2 1 noname -0.1898 3 O2 3.0116 3.2481 -1.1090 O.2 1 noname -0.1898 4 C1 1.8877 3.0307 -3.6320 C.3 1 noname 0.0631 5 C2 2.1346 0.7210 -1.8308 C.3 1 noname 0.0998 6 C3 0.7851 3.8665 -2.9788 C.3 1 noname -0.0463 7 C4 2.7645 3.9337 -4.5020 C.3 1 noname -0.0463 8 C5 2.9901 0.0643 -0.8467 C.2 1 noname 0.0295 9 N1 4.2685 -0.2980 -1.1736 N.2 1 noname -0.2348 10 C6 2.5077 -0.2038 0.4519 C.2 1 noname 0.0036 11 C7 5.1583 -0.9037 -0.3151 C.2 1 noname 0.0825 12 C8 3.4340 -0.8348 1.3275 C.2 1 noname 0.0490 13 N2 4.7115 -1.1435 0.9376 N.2 1 noname -0.2183 14 C9 6.4762 -1.3146 -0.6092 C.2 1 noname 0.0368 15 N3 3.0887 -1.2880 2.5502 N.3 1 noname -0.0923 16 N4 7.2542 -1.9774 0.3401 N.2 1 noname -0.2210 17 C10 7.0196 -1.0458 -1.8971 C.2 1 noname 0.0076 18 C11 3.1735 -0.4634 3.7347 C.3 1 noname 0.0281 19 C12 2.8903 -2.7070 2.6627 C.3 1 noname 0.0281 20 C13 8.5473 -2.4022 0.1382 C.2 1 noname 0.0068 21 C14 8.3525 -1.4702 -2.1354 C.2 1 noname -0.0309 22 C15 3.7837 -1.2124 4.9947 C.3 1 noname 0.0599 23 C16 3.9829 -3.3387 3.5840 C.3 1 noname 0.0599 24 C17 9.1210 -2.1391 -1.1383 C.2 1 noname -0.0159 25 O3 4.3922 -2.5273 4.7349 O.3 1 noname -0.3786 26 H1 1.3666 2.3838 -4.3377 H 1 noname 0.0493 27 H2 1.2228 0.9233 -1.2688 H 1 noname 0.0530 28 H3 2.1192 0.0104 -2.6571 H 1 noname 0.0530 29 H4 0.8730 3.7999 -1.8944 H 1 noname 0.0246 30 H5 0.8861 4.9067 -3.2883 H 1 noname 0.0246 31 H6 -0.1891 3.4882 -3.2883 H 1 noname 0.0246 32 H7 3.3797 4.5674 -3.8632 H 1 noname 0.0246 33 H8 3.4077 3.3186 -5.1313 H 1 noname 0.0246 34 H9 2.1306 4.5585 -5.1313 H 1 noname 0.0246 35 H10 1.4941 0.0573 0.7564 H 1 noname 0.0675 36 H11 6.4401 -0.5371 -2.6674 H 1 noname 0.0646 37 H12 3.8668 0.3299 3.4553 H 1 noname 0.0459 38 H13 2.1353 -0.2239 3.9647 H 1 noname 0.0459 39 H14 1.9255 -2.8202 3.1571 H 1 noname 0.0459 40 H15 3.0345 -3.0943 1.6540 H 1 noname 0.0459 41 H16 9.0827 -2.9141 0.9378 H 1 noname 0.0839 42 H17 8.7983 -1.2772 -3.1112 H 1 noname 0.0623 43 H18 4.6171 -0.6060 5.3495 H 1 noname 0.0580 44 H19 2.9515 -1.4384 5.6613 H 1 noname 0.0580 45 H20 3.5394 -4.2289 4.0302 H 1 noname 0.0580 46 H21 4.8881 -3.4237 2.9827 H 1 noname 0.0580 47 H22 10.1443 -2.4484 -1.3511 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 11 14 1 14 12 15 1 15 12 13 1 16 14 16 2 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 17 21 2 22 18 22 1 23 19 23 1 24 20 24 2 25 21 24 1 26 22 25 1 27 23 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 @SUBSTRUCTURE 1 noname 1