@MOLECULE 50389287 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4656 1.0077 -0.0687 S 1 noname 0.0502 2 O1 -0.7611 1.3854 1.4673 O.2 1 noname -0.1893 3 O2 -1.6817 0.1381 -0.6628 O.2 1 noname -0.1893 4 C1 1.1213 0.0687 -0.2154 C.3 1 noname 0.1002 5 C2 -0.1683 2.5301 -1.0802 C.3 1 noname 0.0875 6 C3 1.8571 1.0437 -1.0287 C.2 1 noname 0.0355 7 C4 1.2405 2.2540 -1.4401 C.2 1 noname 0.0088 8 N1 3.1395 0.7611 -1.3807 N.2 1 noname -0.2453 9 C5 2.0724 3.1090 -2.2039 C.2 1 noname 0.0549 10 C6 3.9253 1.5927 -2.1118 C.2 1 noname 0.0729 11 N2 3.3734 2.7625 -2.5002 N.2 1 noname -0.2289 12 N3 1.6123 4.2376 -2.7818 N.3 1 noname -0.0879 13 C7 5.2326 1.2568 -2.4439 C.2 1 noname -0.0185 14 C8 1.5706 5.5045 -2.0990 C.3 1 noname 0.0365 15 C9 1.3274 4.1503 -4.1740 C.3 1 noname 0.0284 16 C10 6.0065 2.1345 -3.1941 C.2 1 noname -0.0122 17 C11 5.7659 0.0432 -2.0258 C.2 1 noname -0.0122 18 C12 2.0392 6.7151 -3.0070 C.3 1 noname 0.0625 19 C13 0.1499 5.7654 -1.5946 C.3 1 noname -0.0469 20 C14 2.3009 5.0823 -4.9646 C.3 1 noname 0.0599 21 C15 7.3137 1.7986 -3.5262 C.2 1 noname -0.0223 22 C16 7.0732 -0.2927 -2.3579 C.2 1 noname -0.0223 23 O3 2.6281 6.3536 -4.3082 O.3 1 noname -0.3783 24 C17 7.8471 0.5850 -3.1081 C.2 1 noname -0.0036 25 N4 9.1074 0.2612 -3.4283 N.3 1 noname -0.1344 26 C18 9.6494 0.7213 -4.5641 C.2 1 noname 0.0382 27 O4 10.8250 0.4192 -4.8628 O.2 1 noname -0.2747 28 N5 8.9312 1.5052 -5.3798 N.3 1 noname -0.0587 29 C19 9.5016 1.9894 -6.5749 C.3 1 noname 0.0011 30 C20 8.4783 2.8529 -7.3151 C.3 1 noname -0.0521 31 H1 1.6506 0.0093 0.7356 H 1 noname 0.0530 32 H2 1.0140 -0.8211 -0.8358 H 1 noname 0.0530 33 H3 -0.7296 2.5152 -2.0145 H 1 noname 0.0515 34 H4 -0.1548 3.4312 -0.4669 H 1 noname 0.0515 35 H5 2.2634 5.3486 -1.2721 H 1 noname 0.0492 36 H6 1.5456 3.1173 -4.4450 H 1 noname 0.0459 37 H7 0.3153 4.5401 -4.2825 H 1 noname 0.0459 38 H8 5.5882 3.0861 -3.5220 H 1 noname 0.0630 39 H9 5.1591 -0.6451 -1.4375 H 1 noname 0.0630 40 H10 1.1430 7.2762 -3.2720 H 1 noname 0.0582 41 H11 2.8548 7.2087 -2.4785 H 1 noname 0.0582 42 H12 0.1458 5.7661 -0.5046 H 1 noname 0.0247 43 H13 -0.1934 6.7333 -1.9599 H 1 noname 0.0247 44 H14 -0.5149 4.9826 -1.9599 H 1 noname 0.0247 45 H15 3.2551 4.5591 -5.0262 H 1 noname 0.0580 46 H16 1.7813 5.3774 -5.8762 H 1 noname 0.0580 47 H17 7.9206 2.4869 -4.1145 H 1 noname 0.0639 48 H18 7.4915 -1.2444 -2.0301 H 1 noname 0.0639 49 H19 9.6487 -0.3297 -2.8135 H 1 noname 0.1384 50 H20 7.9856 1.7252 -5.1013 H 1 noname 0.1323 51 H21 10.3251 2.6313 -6.2622 H 1 noname 0.0430 52 H22 9.6998 1.1042 -7.1793 H 1 noname 0.0430 53 H23 7.8553 3.3787 -6.5915 H 1 noname 0.0243 54 H24 8.9992 3.5778 -7.9406 H 1 noname 0.0243 55 H25 7.8513 2.2175 -7.9406 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 2 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 14 12 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 18 23 1 25 20 23 1 26 21 24 2 27 22 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 25 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1