@MOLECULE 67173987 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.2546 -0.4914 1.3477 S.3 1 noname -0.1352 2 O1 -1.9521 1.0804 0.3016 O.2 1 noname -0.2823 3 O2 -2.4078 -1.5313 -1.0476 O.3 1 noname -0.2143 4 O3 2.5221 3.0441 0.2120 O.2 1 noname -0.2885 5 O4 -2.3611 -3.1033 0.5646 O.2 1 noname -0.2531 6 O5 6.8188 7.4590 1.7131 O.3 1 noname -0.2861 7 N1 -0.1037 -0.4749 0.1581 N.3 1 noname 0.0596 8 N2 0.7686 2.2316 1.2797 N.3 1 noname -0.0635 9 N3 1.1505 4.7427 2.7668 N.3 1 noname -0.3166 10 C1 1.1859 0.1291 -0.0166 C.3 1 noname 0.0924 11 C2 0.4495 1.4866 0.1152 C.3 1 noname 0.1141 12 C3 -0.7571 0.7089 0.2096 C.2 1 noname 0.0860 13 C4 -0.4275 -1.7804 0.3514 C.2 1 noname 0.0298 14 C5 1.8669 -2.2880 1.3292 C.3 1 noname 0.0178 15 C6 0.5031 -2.6215 0.9027 C.2 1 noname 0.0058 16 C7 1.8527 3.0727 1.2466 C.2 1 noname 0.0519 17 C8 0.3149 -4.0287 1.1745 C.3 1 noname -0.0410 18 C9 -1.7827 -2.1733 -0.0379 C.2 1 noname 0.1000 19 C10 2.3041 3.9499 2.3498 C.3 1 noname 0.1045 20 C11 3.5084 4.8664 2.1584 C.2 1 noname -0.0560 21 C12 3.9443 5.6837 3.2423 C.2 1 noname -0.0409 22 C13 4.2644 4.9815 0.9352 C.2 1 noname -0.0409 23 C14 5.0466 6.5651 3.1285 C.2 1 noname -0.0293 24 C15 5.3650 5.8491 0.8110 C.2 1 noname -0.0293 25 C16 5.7526 6.6393 1.9043 C.2 1 noname -0.0013 26 H1 1.6338 -0.0576 -1.0071 H 1 noname 0.0615 27 H2 0.4191 2.0494 -0.8126 H 1 noname 0.0592 28 H3 0.2133 2.1216 2.0699 H 1 noname 0.1319 29 H4 2.0520 -2.7098 2.3171 H 1 noname 0.0428 30 H5 2.5336 -2.8183 0.6492 H 1 noname 0.0428 31 H6 -0.0824 -4.1543 2.1817 H 1 noname 0.0277 32 H7 -0.3860 -4.4477 0.4525 H 1 noname 0.0277 33 H8 1.2714 -4.5453 1.0942 H 1 noname 0.0277 34 H9 2.5119 3.3001 3.1944 H 1 noname 0.0611 35 H10 -3.3844 -1.4489 -1.0457 H 1 noname 0.2217 36 H11 0.4053 4.1192 3.0839 H 1 noname 0.1194 37 H12 0.8162 5.2992 1.9775 H 1 noname 0.1194 38 H13 3.4477 5.6415 4.1269 H 1 noname 0.0627 39 H14 4.1081 4.4930 0.0698 H 1 noname 0.0627 40 H15 5.3292 7.1412 3.9214 H 1 noname 0.0650 41 H16 5.8784 5.9035 -0.0687 H 1 noname 0.0650 42 H17 6.9968 7.9608 2.5359 H 1 noname 0.2181 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 18 1 5 3 35 1 6 4 16 2 7 5 18 2 8 6 25 1 9 6 42 1 10 7 10 1 11 7 12 1 12 7 13 1 13 11 8 1 14 8 16 1 15 8 28 1 16 19 9 1 17 9 36 1 18 9 37 1 19 10 11 1 20 10 26 1 21 11 12 1 22 11 27 1 23 13 15 2 24 13 18 1 25 14 15 1 26 14 29 1 27 14 30 1 28 15 17 1 29 16 19 1 30 17 31 1 31 17 32 1 32 17 33 1 33 19 20 1 34 19 34 1 35 20 21 2 36 20 22 1 37 21 23 1 38 21 38 1 39 22 24 2 40 22 39 1 41 23 25 2 42 23 40 1 43 24 25 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1