@MOLECULE 72941727 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 -7.1329 -2.4642 3.7041 S.3 1 noname 0.0976 2 S2 -5.0626 -2.7702 3.9785 S 1 noname 0.0101 3 O1 -4.2654 -1.2892 -8.0039 O.3 1 noname -0.3900 4 O2 -6.5103 -5.5879 2.2720 O.2 1 noname -0.2941 5 O3 -4.7810 -2.9305 5.6557 O.3 1 noname -0.1373 6 O4 -4.2549 -1.5251 3.3984 O.2 1 noname -0.1532 7 O5 -4.5396 -4.1099 3.2611 O.2 1 noname -0.1532 8 C1 -6.7513 -3.9635 -3.4027 C.3 1 noname -0.0326 9 C2 -7.8243 -3.0267 -2.6773 C.3 1 noname -0.0346 10 C3 -8.3227 -3.6230 -1.3390 C.3 1 noname -0.0321 11 C4 -5.7446 -3.0622 -4.2570 C.3 1 noname -0.0264 12 C5 -7.1331 -3.8692 -0.3189 C.3 1 noname -0.0197 13 C6 -6.6707 -2.2896 -5.3165 C.3 1 noname -0.0330 14 C7 -6.1263 -5.0895 -2.4888 C.3 1 noname -0.0491 15 C8 -6.0494 -4.8372 -0.9518 C.3 1 noname -0.0466 16 C9 -8.8066 -2.5206 -3.7674 C.3 1 noname -0.0496 17 C10 -8.0087 -4.4401 0.8631 C.3 1 noname 0.0242 18 C11 -9.3815 -2.8618 -0.5014 C.3 1 noname -0.0489 19 C12 -7.9868 -1.6316 -4.7547 C.3 1 noname -0.0495 20 C13 -4.6566 -3.8428 -5.1147 C.3 1 noname -0.0446 21 C14 -9.2836 -3.5351 0.8815 C.3 1 noname -0.0426 22 C15 -5.9192 -1.2483 -6.2129 C.3 1 noname -0.0210 23 C16 -4.9171 -2.2561 -3.1847 C.3 1 noname -0.0591 24 C17 -6.3314 -2.5907 0.1662 C.3 1 noname -0.0587 25 C18 -4.4520 -1.6162 -6.6243 C.3 1 noname 0.0624 26 C19 -4.1130 -3.1351 -6.4129 C.3 1 noname -0.0239 27 C20 -7.3877 -4.7076 2.1981 C.2 1 noname 0.1433 28 C21 -3.3849 -0.6527 -6.0546 C.3 1 noname -0.0361 29 C22 -7.8208 -4.1300 3.4870 C.3 1 noname 0.0724 30 H1 -7.3083 -4.5719 -4.1344 H 1 noname 0.0311 31 H2 -7.4419 -2.0858 -2.3007 H 1 noname 0.0309 32 H3 -8.7912 -4.5698 -1.6298 H 1 noname 0.0311 33 H4 -7.0430 -3.0539 -6.0236 H 1 noname 0.0309 34 H5 -6.6932 -6.0181 -2.6227 H 1 noname 0.0270 35 H6 -5.1175 -5.3213 -2.8451 H 1 noname 0.0270 36 H7 -6.0711 -5.7987 -0.4368 H 1 noname 0.0272 37 H8 -5.0304 -4.4711 -0.7774 H 1 noname 0.0272 38 H9 -9.6089 -1.9179 -3.3289 H 1 noname 0.0270 39 H10 -9.2682 -3.3594 -4.2955 H 1 noname 0.0270 40 H11 -8.3429 -5.4372 0.5462 H 1 noname 0.0388 41 H12 -10.3891 -2.9674 -0.9074 H 1 noname 0.0270 42 H13 -9.1517 -1.7923 -0.4154 H 1 noname 0.0270 43 H14 -8.6384 -1.3315 -5.5816 H 1 noname 0.0270 44 H15 -7.7067 -0.7161 -4.2278 H 1 noname 0.0270 45 H16 -5.0364 -4.8303 -5.4009 H 1 noname 0.0273 46 H17 -3.7791 -4.0582 -4.5003 H 1 noname 0.0273 47 H18 -10.1649 -4.1442 1.0988 H 1 noname 0.0274 48 H19 -9.2261 -2.7444 1.6324 H 1 noname 0.0274 49 H20 -6.5156 -1.1160 -7.1258 H 1 noname 0.0299 50 H21 -5.9508 -0.2765 -5.7139 H 1 noname 0.0299 51 H22 -4.0886 -1.7186 -3.5619 H 1 noname 0.0236 52 H23 -5.5046 -1.5134 -2.6839 H 1 noname 0.0236 53 H24 -4.4921 -2.9474 -2.4553 H 1 noname 0.0236 54 H25 -5.5423 -2.8773 0.8634 H 1 noname 0.0236 55 H26 -6.9461 -1.8265 0.6365 H 1 noname 0.0236 56 H27 -5.8189 -2.1111 -0.6497 H 1 noname 0.0236 57 H28 -4.5094 -3.6800 -7.2788 H 1 noname 0.0296 58 H29 -3.0284 -3.2808 -6.4633 H 1 noname 0.0296 59 H30 -3.3336 -0.6396 -4.9887 H 1 noname 0.0259 60 H31 -3.5733 0.3561 -6.4217 H 1 noname 0.0259 61 H32 -2.4112 -0.9818 -6.4174 H 1 noname 0.0259 62 H33 -4.9010 -1.7983 -8.5491 H 1 noname 0.2108 63 H34 -8.9092 -4.0802 3.5154 H 1 noname 0.0475 64 H35 -7.3811 -4.7341 4.2806 H 1 noname 0.0475 65 H36 -4.7295 -2.0415 6.0648 H 1 noname 0.2393 @BOND 1 1 2 1 2 1 29 1 3 2 5 1 4 2 6 2 5 2 7 2 6 25 3 1 7 3 62 1 8 4 27 2 9 5 65 1 10 8 9 1 11 8 11 1 12 8 14 1 13 8 30 1 14 9 10 1 15 9 16 1 16 9 31 1 17 10 12 1 18 10 18 1 19 10 32 1 20 11 13 1 21 11 20 1 22 11 23 1 23 12 15 1 24 12 17 1 25 12 24 1 26 13 19 1 27 13 22 1 28 13 33 1 29 14 15 1 30 14 34 1 31 14 35 1 32 15 36 1 33 15 37 1 34 16 19 1 35 16 38 1 36 16 39 1 37 17 21 1 38 17 27 1 39 17 40 1 40 18 21 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 20 26 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 22 25 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 24 56 1 59 25 26 1 60 25 28 1 61 26 57 1 62 26 58 1 63 27 29 1 64 28 59 1 65 28 60 1 66 28 61 1 67 29 63 1 68 29 64 1 @SUBSTRUCTURE 1 noname 1