@MOLECULE 76968023 59 58 1 SMALL USER_CHARGES @ATOM 1 S1 5.0664 -7.8659 2.3748 S 1 noname 0.0466 2 O1 9.4198 0.4308 14.3219 O.3 1 noname -0.3927 3 O2 6.3100 -7.0719 3.1989 O.3 1 noname -0.0194 4 O3 5.2639 -5.0775 3.2162 O.2 1 noname -0.2377 5 O4 3.7703 -8.1274 3.4274 O.3 1 noname -0.1129 6 O5 5.5978 -9.2624 1.8313 O.2 1 noname -0.1232 7 O6 4.5842 -6.9703 1.1527 O.2 1 noname -0.1232 8 C1 7.1392 0.3230 13.5521 C.3 1 noname -0.0267 9 C2 6.6374 0.1610 14.9884 C.3 1 noname -0.0508 10 C3 8.4445 1.1212 13.5549 C.3 1 noname 0.0576 11 C4 5.3321 -0.6372 14.9857 C.3 1 noname -0.0532 12 C5 7.4927 -1.7626 8.2461 C.3 1 noname -0.0530 13 C6 6.7268 -2.1918 6.9931 C.3 1 noname -0.0533 14 C7 7.0618 -0.3508 8.6486 C.3 1 noname -0.0498 15 C8 8.9462 1.2833 12.1186 C.3 1 noname -0.0088 16 C9 4.8304 -0.7992 16.4219 C.3 1 noname -0.0535 17 C10 7.1577 -3.6036 6.5906 C.3 1 noname -0.0528 18 C11 7.8277 0.0784 9.9017 C.3 1 noname -0.0350 19 C12 6.3917 -4.0329 5.3376 C.3 1 noname -0.0439 20 C13 3.5251 -1.5974 16.4192 C.3 1 noname -0.0561 21 C14 7.9640 1.9786 11.3462 C.2 1 noname -0.0868 22 C15 7.4250 1.3980 10.2779 C.2 1 noname -0.0875 23 C16 6.8226 -5.4447 4.9351 C.3 1 noname 0.0352 24 C17 3.0233 -1.7595 17.8555 C.3 1 noname -0.0654 25 C18 6.0918 -5.8543 3.7394 C.2 1 noname 0.2082 26 H1 6.3905 0.8530 12.9634 H 1 noname 0.0293 27 H2 7.3154 -0.6601 13.1157 H 1 noname 0.0293 28 H3 6.4612 1.1441 15.4248 H 1 noname 0.0267 29 H4 7.3861 -0.3690 15.5772 H 1 noname 0.0267 30 H5 8.2682 2.1044 13.9913 H 1 noname 0.0603 31 H6 4.5834 -0.1072 14.3969 H 1 noname 0.0266 32 H7 5.5083 -1.6203 14.5492 H 1 noname 0.0266 33 H8 7.2753 -2.4547 9.0597 H 1 noname 0.0267 34 H9 8.5627 -1.7706 8.0385 H 1 noname 0.0267 35 H10 5.6568 -2.1839 7.2008 H 1 noname 0.0266 36 H11 6.9441 -1.4998 6.1795 H 1 noname 0.0266 37 H12 5.9918 -0.3428 8.8563 H 1 noname 0.0270 38 H13 7.2792 0.3412 7.8351 H 1 noname 0.0270 39 H14 9.1224 0.3001 11.6822 H 1 noname 0.0336 40 H15 9.8761 1.8519 12.1206 H 1 noname 0.0336 41 H16 6.9403 -4.2957 7.4042 H 1 noname 0.0267 42 H17 8.2277 -3.6116 6.3829 H 1 noname 0.0267 43 H18 4.6542 0.1839 16.8583 H 1 noname 0.0266 44 H19 5.5791 -1.3292 17.0107 H 1 noname 0.0266 45 H20 7.6103 -0.6136 10.7152 H 1 noname 0.0309 46 H21 8.8977 0.0705 9.6940 H 1 noname 0.0309 47 H22 5.3217 -4.0249 5.5453 H 1 noname 0.0272 48 H23 6.6091 -3.3408 4.5240 H 1 noname 0.0272 49 H24 2.7764 -1.0674 15.8304 H 1 noname 0.0264 50 H25 3.7013 -2.5806 15.9828 H 1 noname 0.0264 51 H26 7.6851 2.8921 11.6066 H 1 noname 0.0573 52 H27 6.7450 1.8793 9.7431 H 1 noname 0.0572 53 H28 6.6053 -6.1367 5.7487 H 1 noname 0.0373 54 H29 7.8926 -5.4527 4.7274 H 1 noname 0.0373 55 H30 10.2559 0.9420 14.3237 H 1 noname 0.2104 56 H31 2.0934 -2.3281 17.8535 H 1 noname 0.0230 57 H32 2.8471 -0.7763 18.2919 H 1 noname 0.0230 58 H33 3.7720 -2.2895 18.4442 H 1 noname 0.0230 59 H34 4.1128 -8.3509 4.3181 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 5 1 3 1 6 2 4 1 7 2 5 10 2 1 6 2 55 1 7 3 25 1 8 4 25 2 9 5 59 1 10 8 9 1 11 8 10 1 12 8 26 1 13 8 27 1 14 9 11 1 15 9 28 1 16 9 29 1 17 10 15 1 18 10 30 1 19 11 16 1 20 11 31 1 21 11 32 1 22 12 13 1 23 12 14 1 24 12 33 1 25 12 34 1 26 13 17 1 27 13 35 1 28 13 36 1 29 14 18 1 30 14 37 1 31 14 38 1 32 15 21 1 33 15 39 1 34 15 40 1 35 16 20 1 36 16 43 1 37 16 44 1 38 17 19 1 39 17 41 1 40 17 42 1 41 18 22 1 42 18 45 1 43 18 46 1 44 19 23 1 45 19 47 1 46 19 48 1 47 20 24 1 48 20 49 1 49 20 50 1 50 21 22 2 51 21 51 1 52 22 52 1 53 23 25 1 54 23 53 1 55 23 54 1 56 24 56 1 57 24 57 1 58 24 58 1 @SUBSTRUCTURE 1 noname 1