@MOLECULE 72941999 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 -4.0478 1.2894 -1.2042 S 1 noname -0.0427 2 S2 -3.5916 -2.3385 1.5734 S 1 noname -0.0430 3 O1 -2.3638 1.5968 -1.3179 O.3 1 noname -0.1482 4 O2 -6.1860 7.5940 -0.2073 O.2 1 noname -0.2715 5 O3 -4.2234 -0.2508 -0.8254 O.2 1 noname -0.1680 6 O4 -4.5861 1.4005 -2.7144 O.2 1 noname -0.1680 7 O5 -3.1173 -2.7046 3.1927 O.3 1 noname -0.1482 8 O6 -3.1502 -3.6162 0.6994 O.2 1 noname -0.1680 9 O7 -2.6952 -1.0750 1.1345 O.2 1 noname -0.1680 10 O8 -9.7043 -6.2226 2.3803 O.2 1 noname -0.2736 11 O9 -12.2743 -2.8798 1.2839 O.2 1 noname -0.2976 12 N1 -4.2876 6.2182 -0.1700 N.3 1 noname -0.1666 13 N2 -3.0332 6.4165 -0.4327 N.3 1 noname -0.0222 14 N3 -8.0398 -4.7494 2.3208 N.3 1 noname -0.1362 15 C1 -4.8125 5.0097 0.1381 C.2 1 noname 0.0093 16 C2 -4.7826 2.5804 -0.2187 C.2 1 noname 0.0396 17 C3 -5.8841 2.4909 0.6761 C.2 1 noname 0.0367 18 C4 -4.2442 3.8516 -0.4286 C.2 1 noname 0.0534 19 C5 -5.9328 4.8958 0.9904 C.2 1 noname 0.0089 20 C6 -6.4787 3.6397 1.2542 C.2 1 noname -0.0181 21 C7 -6.2002 -1.0628 1.5409 C.2 1 noname 0.0349 22 C8 -5.3794 -2.2372 1.6086 C.2 1 noname 0.0369 23 C9 -6.4414 1.2962 1.0043 C.2 1 noname -0.0213 24 C10 -2.7996 7.7043 -0.7141 C.2 1 noname -0.0530 25 C11 -4.9598 7.3883 -0.3121 C.2 1 noname 0.1044 26 C12 -5.7138 0.2407 1.3855 C.2 1 noname -0.0220 27 C13 -4.0198 8.3572 -0.6364 C.2 1 noname 0.0571 28 C14 -6.0023 -3.4986 1.8292 C.2 1 noname 0.0468 29 C15 -7.3915 -3.5764 2.0959 C.2 1 noname 0.0000 30 C16 -7.5900 -1.2163 1.7518 C.2 1 noname -0.0207 31 C17 -8.1278 -2.3934 2.2156 C.2 1 noname 0.0022 32 C18 -1.4976 8.2785 -1.0441 C.3 1 noname -0.0282 33 C19 -9.3365 -5.0904 2.0119 C.2 1 noname 0.1326 34 C20 -10.3412 -4.3486 1.1992 C.3 1 noname 0.0801 35 C21 -11.4177 -3.5133 1.9376 C.2 1 noname 0.1366 36 C22 -11.4314 -3.4663 3.3968 C.3 1 noname -0.0052 37 H1 -3.4283 3.9471 -1.0177 H 1 noname 0.0657 38 H2 -6.3721 5.7142 1.4277 H 1 noname 0.0640 39 H3 -7.3003 3.5844 1.8723 H 1 noname 0.0630 40 H4 -2.3554 5.7158 -0.4374 H 1 noname 0.1482 41 H5 -7.4320 1.3149 0.9261 H 1 noname 0.0629 42 H6 -4.7444 0.4023 1.5581 H 1 noname 0.0629 43 H7 -4.2159 9.3450 -0.7869 H 1 noname 0.0689 44 H8 -5.4233 -4.3327 1.8287 H 1 noname 0.0656 45 H9 -8.2469 -0.4770 1.6230 H 1 noname 0.0630 46 H10 -9.0542 -2.3687 2.6345 H 1 noname 0.0639 47 H11 -1.1042 7.7964 -1.9390 H 1 noname 0.0290 48 H12 -1.6075 9.3476 -1.2258 H 1 noname 0.0290 49 H13 -0.8096 8.1199 -0.2137 H 1 noname 0.0290 50 H14 -7.5199 -5.4129 2.7647 H 1 noname 0.1371 51 H15 -1.9715 1.6031 -0.4198 H 1 noname 0.2388 52 H16 -10.8266 -5.0356 0.5060 H 1 noname 0.0442 53 H17 -9.8264 -3.6053 0.5904 H 1 noname 0.0442 54 H18 -3.4702 -2.0204 3.7991 H 1 noname 0.2388 55 H19 -11.5632 -4.4738 3.7915 H 1 noname 0.0310 56 H20 -12.2535 -2.8342 3.7323 H 1 noname 0.0310 57 H21 -10.4876 -3.0560 3.7560 H 1 noname 0.0310 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 16 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 22 1 9 3 51 1 10 4 25 2 11 7 54 1 12 10 33 2 13 11 35 2 14 12 13 1 15 12 15 1 16 12 25 1 17 13 24 1 18 13 40 1 19 14 29 1 20 14 33 1 21 14 50 1 22 15 18 2 23 15 19 1 24 16 17 2 25 16 18 1 26 17 20 1 27 17 23 1 28 18 37 1 29 19 20 2 30 19 38 1 31 20 39 1 32 21 22 2 33 21 26 1 34 21 30 1 35 22 28 1 36 23 26 2 37 23 41 1 38 24 27 2 39 24 32 1 40 25 27 1 41 26 42 1 42 27 43 1 43 28 29 2 44 28 44 1 45 29 31 1 46 30 31 2 47 30 45 1 48 31 46 1 49 32 47 1 50 32 48 1 51 32 49 1 52 33 34 1 53 34 35 1 54 34 52 1 55 34 53 1 56 35 36 1 57 36 55 1 58 36 56 1 59 36 57 1 @SUBSTRUCTURE 1 noname 1