@MOLECULE 251591 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 -5.1870 0.7067 -4.5803 S 1 noname 0.0491 2 O1 -3.6594 0.4477 -4.9377 O.2 1 noname -0.1898 3 O2 -5.8761 -0.6669 -4.1724 O.2 1 noname -0.1898 4 C1 -5.2938 1.8632 -3.2052 C.3 1 noname 0.1178 5 C2 -6.0293 1.3984 -6.0128 C.3 1 noname 0.0468 6 C3 -4.6733 1.2722 -2.0230 C.2 1 noname 0.0586 7 C4 -4.5652 3.1581 -3.5700 C.3 1 noname -0.0376 8 C5 -6.7633 2.1705 -2.9102 C.3 1 noname -0.0376 9 N1 -3.3676 0.9087 -2.0288 N.2 1 noname -0.2273 10 C6 -5.4140 1.0635 -0.8441 C.2 1 noname 0.0595 11 C7 -2.7203 0.3852 -0.9459 C.2 1 noname 0.0600 12 O3 -6.7163 1.4783 -0.8050 O.3 1 noname -0.2535 13 C8 -4.7781 0.4473 0.2804 C.2 1 noname 0.0749 14 N2 -3.4300 0.1852 0.1993 N.2 1 noname -0.2122 15 C9 -1.3581 -0.0052 -1.0412 C.2 1 noname 0.0505 16 C10 -7.5863 0.5901 -0.0705 C.3 1 noname 0.0719 17 N3 -5.5782 -0.0347 1.3231 N.3 1 noname -0.0765 18 C11 -0.8844 -0.6179 -2.2428 C.2 1 noname 0.0618 19 C12 -0.4064 0.1490 0.0179 C.2 1 noname 0.0023 20 C13 -7.0339 0.1386 1.3137 C.3 1 noname 0.0633 21 C14 -5.0153 -0.7953 2.4236 C.3 1 noname 0.0286 22 F1 -1.7166 -0.7958 -3.2269 F 1 noname -0.1581 23 C15 0.4657 -1.0403 -2.4007 C.2 1 noname 0.0148 24 C16 0.9352 -0.2509 -0.1399 C.2 1 noname -0.0816 25 C17 -0.5059 0.6755 1.3011 C.2 1 noname -0.0357 26 C18 -7.2802 1.0740 2.5426 C.3 1 noname 0.0650 27 C19 -5.5818 -0.3386 3.8051 C.3 1 noname 0.0600 28 C20 1.3935 -0.8489 -1.3434 C.2 1 noname -0.0168 29 N4 1.6230 0.0300 0.9775 N.3 1 noname -0.0773 30 C21 0.7706 0.5880 1.8611 C.2 1 noname -0.1117 31 O4 -6.6866 0.6157 3.7924 O.3 1 noname -0.3782 32 H1 -6.3995 0.5893 -6.6424 H 1 noname 0.0426 33 H2 -6.8664 2.0124 -5.6806 H 1 noname 0.0426 34 H3 -5.3321 2.0124 -6.5829 H 1 noname 0.0426 35 H4 -4.2720 3.6793 -2.6587 H 1 noname 0.0253 36 H5 -3.6766 2.9225 -4.1557 H 1 noname 0.0253 37 H6 -5.2279 3.7953 -4.1557 H 1 noname 0.0253 38 H7 -6.9183 2.2029 -1.8317 H 1 noname 0.0253 39 H8 -7.0270 3.1349 -3.3443 H 1 noname 0.0253 40 H9 -7.3914 1.3926 -3.3443 H 1 noname 0.0253 41 H10 -8.4784 1.1869 0.1194 H 1 noname 0.0589 42 H11 -7.6491 -0.3000 -0.6965 H 1 noname 0.0589 43 H12 -7.5501 -0.8146 1.4282 H 1 noname 0.0520 44 H13 -5.3483 -1.8193 2.2545 H 1 noname 0.0459 45 H14 -3.9512 -0.5592 2.4108 H 1 noname 0.0459 46 H15 0.7886 -1.5097 -3.3299 H 1 noname 0.0654 47 H16 -1.4033 1.0759 1.7728 H 1 noname 0.0643 48 H17 -6.7703 2.0144 2.3336 H 1 noname 0.0583 49 H18 -8.3526 1.0671 2.7376 H 1 noname 0.0583 50 H19 -6.0124 -1.2251 4.2707 H 1 noname 0.0580 51 H20 -4.7787 0.2036 4.3043 H 1 noname 0.0580 52 H21 2.4341 -1.1541 -1.4531 H 1 noname 0.0643 53 H22 2.6061 -0.1468 1.1267 H 1 noname 0.1522 54 H23 1.0639 0.9133 2.8593 H 1 noname 0.0789 @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 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 2 33 26 31 1 34 27 31 1 35 29 30 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1