@MOLECULE 71752521 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3381 1.1007 -0.3659 S.3 1 noname -0.1527 2 O1 0.5983 6.6357 5.6595 O.3 1 noname -0.3895 3 C1 2.8421 2.0375 1.0538 C.3 1 noname -0.0255 4 C2 2.6479 3.1422 2.1717 C.3 1 noname -0.0325 5 C3 3.4810 4.4773 1.9738 C.3 1 noname -0.0345 6 C4 2.7899 5.5547 2.8957 C.3 1 noname -0.0300 7 C5 2.2615 5.2310 4.3479 C.3 1 noname -0.0008 8 C6 2.4640 2.7970 -0.3015 C.3 1 noname -0.0346 9 C7 2.6535 2.7181 3.6868 C.3 1 noname -0.0490 10 C8 1.8827 0.7832 1.3074 C.3 1 noname -0.0342 11 C9 3.5032 5.0087 0.4763 C.3 1 noname -0.0496 12 C10 1.7681 3.7258 4.4916 C.3 1 noname -0.0445 13 C11 1.1459 6.3775 4.3631 C.3 1 noname 0.0677 14 C12 1.1215 0.1451 0.1038 C.3 1 noname 0.0175 15 C13 3.4574 3.9601 -0.6596 C.3 1 noname -0.0496 16 C14 1.1697 0.7580 -1.2857 C.3 1 noname 0.0173 17 C15 2.2106 1.8850 -1.5220 C.3 1 noname -0.0368 18 C16 3.1332 7.0587 2.9331 C.3 1 noname -0.0468 19 C17 1.8994 7.6188 3.7264 C.3 1 noname -0.0236 20 C18 4.3263 1.5242 1.0254 C.3 1 noname -0.0591 21 C19 3.3053 5.4512 5.5162 C.3 1 noname -0.0566 22 C20 -0.2276 6.1219 3.6353 C.3 1 noname -0.0355 23 H1 1.6061 3.4132 2.0097 H 1 noname 0.0311 24 H2 4.5234 4.2741 2.2632 H 1 noname 0.0309 25 H3 1.9017 5.5981 2.2497 H 1 noname 0.0312 26 H4 1.4934 3.2879 -0.1605 H 1 noname 0.0309 27 H5 2.2311 1.7221 3.8336 H 1 noname 0.0270 28 H6 3.6763 2.7130 4.0780 H 1 noname 0.0270 29 H7 1.1011 1.0048 2.0417 H 1 noname 0.0284 30 H8 2.4550 -0.0459 1.7432 H 1 noname 0.0284 31 H9 2.6211 5.6030 0.2781 H 1 noname 0.0270 32 H10 4.3357 5.6937 0.3114 H 1 noname 0.0270 33 H11 0.7306 3.6094 4.1491 H 1 noname 0.0273 34 H12 1.7573 3.3941 5.5426 H 1 noname 0.0273 35 H13 0.9003 -0.9341 0.1385 H 1 noname 0.0428 36 H14 3.0996 4.4656 -1.5671 H 1 noname 0.0270 37 H15 4.4626 3.6069 -0.8764 H 1 noname 0.0270 38 H16 1.0016 0.0613 -2.1054 H 1 noname 0.0428 39 H17 1.8247 2.4856 -2.3543 H 1 noname 0.0281 40 H18 3.1525 1.4369 -1.8345 H 1 noname 0.0281 41 H19 3.2060 7.4938 1.9324 H 1 noname 0.0271 42 H20 4.0573 7.2893 3.4697 H 1 noname 0.0271 43 H21 1.2864 8.2176 3.0502 H 1 noname 0.0296 44 H22 2.2213 8.2665 4.5517 H 1 noname 0.0296 45 H23 4.4685 0.7966 0.2197 H 1 noname 0.0236 46 H24 4.5822 1.0408 1.9748 H 1 noname 0.0236 47 H25 5.0548 2.3186 0.8685 H 1 noname 0.0236 48 H26 2.9097 5.1435 6.4882 H 1 noname 0.0237 49 H27 4.1830 4.8485 5.3545 H 1 noname 0.0237 50 H28 3.6421 6.4786 5.6206 H 1 noname 0.0237 51 H29 -0.2043 5.9048 2.5663 H 1 noname 0.0260 52 H30 -0.7726 5.3335 4.1544 H 1 noname 0.0260 53 H31 -0.8165 7.0304 3.7607 H 1 noname 0.0260 54 H32 1.3141 6.9191 6.2659 H 1 noname 0.2108 @BOND 1 1 14 1 2 1 16 1 3 13 2 1 4 2 54 1 5 3 4 1 6 3 8 1 7 3 10 1 8 3 20 1 9 4 5 1 10 4 9 1 11 4 23 1 12 5 6 1 13 5 11 1 14 5 24 1 15 6 7 1 16 6 18 1 17 6 25 1 18 7 12 1 19 7 13 1 20 7 21 1 21 8 15 1 22 8 17 1 23 8 26 1 24 9 12 1 25 9 27 1 26 9 28 1 27 10 14 1 28 10 29 1 29 10 30 1 30 11 15 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 13 19 1 36 13 22 1 37 14 16 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 17 1 42 16 38 1 43 17 39 1 44 17 40 1 45 18 19 1 46 18 41 1 47 18 42 1 48 19 43 1 49 19 44 1 50 20 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 21 50 1 56 22 51 1 57 22 52 1 58 22 53 1 @SUBSTRUCTURE 1 noname 1