@MOLECULE 91864451 51 50 1 SMALL USER_CHARGES @ATOM 1 S1 6.1777 -3.5470 0.5789 S 1 noname 0.0319 2 O1 6.0914 -4.6601 1.8476 O.3 1 noname -0.1428 3 O2 5.8450 -2.3488 -2.2840 O.3 1 noname -0.2031 4 O3 7.6585 -3.5162 0.0007 O.2 1 noname -0.1574 5 O4 5.7877 -2.1016 1.1146 O.2 1 noname -0.1574 6 O5 3.6544 -2.4450 -1.7699 O.2 1 noname -0.2462 7 C1 0.4331 -5.7217 -1.6943 C.3 1 noname -0.0533 8 C2 -0.8962 -6.1536 -1.0719 C.3 1 noname -0.0533 9 C3 1.4046 -5.3090 -0.5868 C.3 1 noname -0.0532 10 C4 -1.8677 -6.5663 -2.1795 C.3 1 noname -0.0533 11 C5 2.7339 -4.8771 -1.2092 C.3 1 noname -0.0512 12 C6 -3.1970 -6.9982 -1.5570 C.3 1 noname -0.0533 13 C7 3.7054 -4.4644 -0.1016 C.3 1 noname -0.0220 14 C8 -4.1685 -7.4109 -2.6646 C.3 1 noname -0.0533 15 C9 5.0347 -4.0325 -0.7241 C.3 1 noname 0.1783 16 C10 -5.4978 -7.8427 -2.0422 C.3 1 noname -0.0533 17 C11 -6.4694 -8.2554 -3.1497 C.3 1 noname -0.0535 18 C12 -7.7986 -8.6873 -2.5273 C.3 1 noname -0.0561 19 C13 4.8082 -2.9015 -1.6192 C.2 1 noname 0.1509 20 C14 -8.7702 -9.1000 -3.6349 C.3 1 noname -0.0654 21 C15 5.8200 -0.9686 -2.6173 C.3 1 noname 0.0454 22 H1 0.2640 -4.8773 -2.3626 H 1 noname 0.0266 23 H2 0.8570 -6.5524 -2.2586 H 1 noname 0.0266 24 H3 -1.3201 -5.3229 -0.5077 H 1 noname 0.0266 25 H4 -0.7271 -6.9979 -0.4037 H 1 noname 0.0266 26 H5 0.9807 -4.4783 -0.0225 H 1 noname 0.0266 27 H6 1.5737 -6.1534 0.0815 H 1 noname 0.0266 28 H7 -2.0368 -5.7219 -2.8477 H 1 noname 0.0266 29 H8 -1.4438 -7.3970 -2.7437 H 1 noname 0.0266 30 H9 2.5648 -4.0327 -1.8775 H 1 noname 0.0267 31 H10 3.1578 -5.7078 -1.7734 H 1 noname 0.0267 32 H11 -3.6209 -6.1675 -0.9928 H 1 noname 0.0266 33 H12 -3.0280 -7.8425 -0.8888 H 1 noname 0.0266 34 H13 3.2815 -3.6337 0.4626 H 1 noname 0.0288 35 H14 3.8745 -5.3088 0.5666 H 1 noname 0.0288 36 H15 -4.3376 -6.5665 -3.3328 H 1 noname 0.0266 37 H16 -3.7446 -8.2415 -3.2288 H 1 noname 0.0266 38 H17 5.4586 -4.8632 -1.2883 H 1 noname 0.0634 39 H18 -5.9217 -7.0121 -1.4779 H 1 noname 0.0266 40 H19 -5.3288 -8.6871 -1.3739 H 1 noname 0.0266 41 H20 -6.6384 -7.4111 -3.8180 H 1 noname 0.0266 42 H21 -6.0455 -9.0861 -3.7140 H 1 noname 0.0266 43 H22 -8.2225 -7.8566 -1.9631 H 1 noname 0.0264 44 H23 -7.6296 -9.5317 -1.8591 H 1 noname 0.0264 45 H24 -9.7172 -9.4077 -3.1914 H 1 noname 0.0230 46 H25 -8.9392 -8.2557 -4.3031 H 1 noname 0.0230 47 H26 -8.3463 -9.9307 -4.1991 H 1 noname 0.0230 48 H27 6.1283 -4.1838 2.7032 H 1 noname 0.2384 49 H28 6.7354 -0.7063 -3.1478 H 1 noname 0.0536 50 H29 4.9596 -0.7643 -3.2545 H 1 noname 0.0536 51 H30 5.7459 -0.3760 -1.7056 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 4 2 3 1 5 2 4 1 15 1 5 2 48 1 6 3 19 1 7 3 21 1 8 6 19 2 9 7 8 1 10 7 9 1 11 7 22 1 12 7 23 1 13 8 10 1 14 8 24 1 15 8 25 1 16 9 11 1 17 9 26 1 18 9 27 1 19 10 12 1 20 10 28 1 21 10 29 1 22 11 13 1 23 11 30 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 16 1 32 14 36 1 33 14 37 1 34 15 19 1 35 15 38 1 36 16 17 1 37 16 39 1 38 16 40 1 39 17 18 1 40 17 41 1 41 17 42 1 42 18 20 1 43 18 43 1 44 18 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 49 1 49 21 50 1 50 21 51 1 @SUBSTRUCTURE 1 noname 1