@MOLECULE 71587594 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 3.0935 1.5213 0.5295 S.2 1 noname 0.1678 2 O1 1.0525 2.7673 -5.1958 O.3 1 noname -0.2749 3 O2 4.5371 1.4969 1.2185 O.2 1 noname -0.2874 4 N1 0.8441 2.2437 -1.1029 N.2 1 noname -0.2620 5 N2 2.7576 -1.1664 0.2135 N.3 1 noname -0.0065 6 N3 2.9010 -0.1072 -1.7529 N.2 1 noname -0.1995 7 C1 3.2152 2.8049 -0.7618 C.3 1 noname 0.0680 8 C2 3.5574 4.2843 -0.4856 C.3 1 noname -0.0373 9 C3 3.8465 5.1674 -1.7486 C.3 1 noname -0.0519 10 C4 4.0589 4.5696 -3.1829 C.3 1 noname -0.0490 11 C5 3.3810 3.2665 -3.6979 C.3 1 noname 0.0281 12 C6 2.0371 2.6570 -1.6470 C.2 1 noname 0.0106 13 C7 2.1282 2.8561 -3.0544 C.2 1 noname 0.0135 14 C8 0.9859 2.5946 -3.8586 C.2 1 noname 0.0139 15 C9 2.9468 0.0104 -0.3977 C.2 1 noname -0.0036 16 C10 -0.2350 2.1489 -3.2583 C.2 1 noname 0.0014 17 C11 -0.2787 1.9767 -1.8515 C.2 1 noname -0.0030 18 C12 2.5314 -2.0448 -0.7658 C.2 1 noname -0.0427 19 C13 2.6080 -1.3834 -2.0105 C.2 1 noname 0.0158 20 C14 2.2167 -3.4225 -0.6531 C.2 1 noname -0.0325 21 C15 2.3584 -2.0584 -3.2442 C.2 1 noname -0.0100 22 C16 0.6828 4.0995 -5.5200 C.3 1 noname 0.0423 23 C17 1.9640 -4.1129 -1.8762 C.2 1 noname -0.0475 24 C18 2.0304 -3.4449 -3.1436 C.2 1 noname -0.0439 25 H1 4.1177 2.4336 -1.2317 H 1 noname 0.0454 26 H2 2.7584 4.7388 0.1003 H 1 noname 0.0278 27 H3 4.4540 4.2665 0.1339 H 1 noname 0.0278 28 H4 3.1218 5.9802 -1.7973 H 1 noname 0.0267 29 H5 4.7593 5.7178 -1.5206 H 1 noname 0.0267 30 H6 3.9419 5.3582 -3.9262 H 1 noname 0.0270 31 H7 5.1168 4.3104 -3.2236 H 1 noname 0.0270 32 H8 3.2301 3.3368 -4.7751 H 1 noname 0.0317 33 H9 4.0989 2.4902 -3.4334 H 1 noname 0.0317 34 H10 -1.0572 1.9590 -3.8313 H 1 noname 0.0666 35 H11 -1.1351 1.6576 -1.3985 H 1 noname 0.0840 36 H12 2.1733 -3.8935 0.2506 H 1 noname 0.0643 37 H13 2.4112 -1.5791 -4.1430 H 1 noname 0.0645 38 H14 0.7366 4.2390 -6.5997 H 1 noname 0.0535 39 H15 -0.3356 4.2870 -5.1797 H 1 noname 0.0535 40 H16 1.3637 4.7951 -5.0294 H 1 noname 0.0535 41 H17 1.7305 -5.1054 -1.8484 H 1 noname 0.0623 42 H18 1.8385 -3.9734 -3.9947 H 1 noname 0.0623 43 H19 2.7802 -1.3431 1.1670 H 1 noname 0.1544 @BOND 1 1 3 2 2 1 7 1 3 1 15 1 4 2 14 1 5 2 22 1 6 4 12 2 7 4 17 1 8 5 15 1 9 5 18 1 10 5 43 1 11 6 15 2 12 6 19 1 13 7 8 1 14 7 12 1 15 7 25 1 16 8 9 1 17 8 26 1 18 8 27 1 19 9 10 1 20 9 28 1 21 9 29 1 22 10 11 1 23 10 30 1 24 10 31 1 25 11 13 1 26 11 32 1 27 11 33 1 28 12 13 1 29 13 14 2 30 14 16 1 31 16 17 2 32 16 34 1 33 17 35 1 34 18 19 1 35 18 20 2 36 19 21 2 37 20 23 1 38 20 36 1 39 21 24 1 40 21 37 1 41 22 38 1 42 22 39 1 43 22 40 1 44 23 24 2 45 23 41 1 46 24 42 1 @SUBSTRUCTURE 1 noname 1