@MOLECULE 119057598 56 55 1 SMALL USER_CHARGES @ATOM 1 S1 2.0846 -3.3416 1.3630 S 1 noname 0.0275 2 O1 5.2268 -3.1242 0.9251 O.3 1 noname -0.3902 3 O2 7.3728 -9.2576 0.6541 O.3 1 noname -0.3949 4 O3 1.8357 -3.0307 3.0262 O.3 1 noname -0.1451 5 O4 4.9485 -7.3213 8.1750 O.2 1 noname -0.2968 6 O5 0.7052 -3.7861 0.6823 O.2 1 noname -0.1602 7 O6 2.6573 -2.0173 0.6668 O.2 1 noname -0.1602 8 N1 5.2978 -6.5745 2.4423 N.3 1 noname -0.2971 9 N2 4.3423 -7.0618 6.0628 N.3 1 noname -0.0796 10 C1 5.7064 -5.3478 1.6828 C.3 1 noname 0.0258 11 C2 4.6959 -4.1822 1.7169 C.3 1 noname 0.0853 12 C3 5.0257 -6.2422 3.8928 C.3 1 noname 0.0114 13 C4 6.2482 -7.7311 2.2188 C.3 1 noname 0.0216 14 C5 4.3475 -7.3683 4.6625 C.3 1 noname 0.0155 15 C6 3.3116 -4.6804 1.2164 C.3 1 noname 0.1093 16 C7 8.4459 -9.5489 6.6604 C.3 1 noname -0.0528 17 C8 7.4666 -8.4277 7.0860 C.3 1 noname -0.0450 18 C9 9.8773 -9.1899 7.0800 C.3 1 noname -0.0533 19 C10 6.0309 -8.8354 6.7399 C.3 1 noname 0.0212 20 C11 10.8653 -10.3066 6.6966 C.3 1 noname -0.0535 21 C12 6.4150 -8.2065 0.7575 C.3 1 noname 0.0559 22 C13 5.0730 -7.7185 6.9879 C.2 1 noname 0.0375 23 C14 12.3006 -9.9813 7.1168 C.3 1 noname -0.0561 24 C15 13.1973 -11.1435 6.7006 C.3 1 noname -0.0654 25 H1 5.8217 -5.5765 0.6216 H 1 noname 0.0457 26 H2 6.6768 -5.0097 2.0410 H 1 noname 0.0457 27 H3 4.6096 -3.7605 2.7191 H 1 noname 0.0627 28 H4 4.3310 -5.4149 4.0232 H 1 noname 0.0444 29 H5 5.9601 -5.9280 4.3631 H 1 noname 0.0444 30 H6 5.9192 -8.6236 2.7399 H 1 noname 0.0454 31 H7 7.2281 -7.4654 2.6132 H 1 noname 0.0454 32 H8 3.3265 -7.5149 4.3078 H 1 noname 0.0446 33 H9 4.8805 -8.2568 4.3988 H 1 noname 0.0446 34 H10 2.9382 -5.5308 1.7980 H 1 noname 0.0515 35 H11 3.3785 -5.0045 0.1764 H 1 noname 0.0515 36 H12 8.1321 -10.4890 7.1290 H 1 noname 0.0267 37 H13 8.4037 -9.6785 5.5687 H 1 noname 0.0267 38 H14 7.5525 -8.2433 8.1617 H 1 noname 0.0271 39 H15 7.7392 -7.5082 6.5653 H 1 noname 0.0271 40 H16 9.8943 -9.0395 8.1636 H 1 noname 0.0266 41 H17 10.1661 -8.2570 6.5851 H 1 noname 0.0266 42 H18 5.7230 -9.7057 7.3199 H 1 noname 0.0361 43 H19 6.1032 -9.1952 5.7221 H 1 noname 0.0361 44 H20 10.5540 -11.2424 7.1609 H 1 noname 0.0266 45 H21 10.8509 -10.4673 5.6186 H 1 noname 0.0266 46 H22 3.8057 -6.3035 6.3800 H 1 noname 0.1310 47 H23 5.4542 -8.5517 0.3758 H 1 noname 0.0576 48 H24 6.7500 -7.3649 0.1512 H 1 noname 0.0576 49 H25 12.3435 -9.8589 8.1991 H 1 noname 0.0264 50 H26 12.6255 -9.0569 6.6393 H 1 noname 0.0264 51 H27 6.0880 -2.8391 1.2958 H 1 noname 0.2105 52 H28 14.2261 -10.9309 6.9915 H 1 noname 0.0230 53 H29 12.8616 -12.0560 7.1932 H 1 noname 0.0230 54 H30 13.1449 -11.2738 5.6196 H 1 noname 0.0230 55 H31 7.4540 -9.5347 -0.2824 H 1 noname 0.2100 56 H32 1.8038 -3.8790 3.5159 H 1 noname 0.2384 @BOND 1 1 4 1 2 1 6 2 3 1 7 2 4 1 15 1 5 2 11 1 6 2 51 1 7 3 21 1 8 3 55 1 9 4 56 1 10 5 22 2 11 8 10 1 12 8 12 1 13 8 13 1 14 9 14 1 15 9 22 1 16 9 46 1 17 10 11 1 18 10 25 1 19 10 26 1 20 11 15 1 21 11 27 1 22 12 14 1 23 12 28 1 24 12 29 1 25 13 21 1 26 13 30 1 27 13 31 1 28 14 32 1 29 14 33 1 30 15 34 1 31 15 35 1 32 16 17 1 33 16 18 1 34 16 36 1 35 16 37 1 36 17 19 1 37 17 38 1 38 17 39 1 39 18 20 1 40 18 40 1 41 18 41 1 42 19 22 1 43 19 42 1 44 19 43 1 45 20 23 1 46 20 44 1 47 20 45 1 48 21 47 1 49 21 48 1 50 23 24 1 51 23 49 1 52 23 50 1 53 24 52 1 54 24 53 1 55 24 54 1 @SUBSTRUCTURE 1 noname 1