@MOLECULE 71587255 57 56 1 SMALL USER_CHARGES @ATOM 1 S1 7.5412 -7.6958 0.1932 S 1 noname 0.0191 2 O1 7.2024 -6.2387 -0.5930 O.3 1 noname -0.1073 3 O2 8.4717 -7.3897 1.5704 O.3 1 noname -0.1170 4 O3 8.3464 -8.6529 -0.7885 O.2 1 noname -0.1291 5 O4 6.1794 -8.3975 0.6188 O.2 1 noname -0.1291 6 C1 2.7505 -1.9107 -0.4407 C.3 1 noname -0.0533 7 C2 4.0614 -2.4878 -0.9789 C.3 1 noname -0.0532 8 C3 2.4438 -0.5915 -1.1525 C.3 1 noname -0.0530 9 C4 4.3682 -3.8069 -0.2671 C.3 1 noname -0.0510 10 C5 1.1329 -0.0145 -0.6143 C.3 1 noname -0.0498 11 C6 5.6790 -4.3840 -0.8053 C.3 1 noname -0.0277 12 C7 0.8262 1.3047 -1.3261 C.3 1 noname -0.0350 13 C8 5.9858 -5.7031 -0.0935 C.3 1 noname 0.0724 14 C9 -0.3990 1.8440 -0.8231 C.2 1 noname -0.0870 15 C10 2.8041 5.4424 -4.0725 C.3 1 noname -0.0498 16 C11 3.2015 5.0094 -5.4851 C.3 1 noname -0.0532 17 C12 1.2801 5.4144 -3.9403 C.3 1 noname -0.0350 18 C13 4.7256 5.0375 -5.6173 C.3 1 noname -0.0561 19 C14 -0.8648 2.9946 -1.3008 C.2 1 noname -0.0859 20 C15 -0.1404 3.6923 -2.3174 C.3 1 noname -0.0169 21 C16 0.9086 5.8191 -2.6200 C.2 1 noname -0.0870 22 C17 0.2241 4.9893 -1.8379 C.2 1 noname -0.0859 23 C18 5.1230 4.6045 -7.0299 C.3 1 noname -0.0654 24 H1 1.9410 -2.6179 -0.6214 H 1 noname 0.0266 25 H2 2.8448 -1.7322 0.6304 H 1 noname 0.0266 26 H3 3.9671 -2.6662 -2.0501 H 1 noname 0.0266 27 H4 4.8709 -1.7806 -0.7982 H 1 noname 0.0266 28 H5 2.3495 -0.7700 -2.2237 H 1 noname 0.0267 29 H6 3.2533 0.1156 -0.9718 H 1 noname 0.0267 30 H7 3.5586 -4.5141 -0.4478 H 1 noname 0.0267 31 H8 4.4624 -3.6285 0.8040 H 1 noname 0.0267 32 H9 0.3234 -0.7217 -0.7950 H 1 noname 0.0270 33 H10 1.2272 0.1640 0.4568 H 1 noname 0.0270 34 H11 5.5847 -4.5624 -1.8765 H 1 noname 0.0290 35 H12 6.4885 -3.6768 -0.6246 H 1 noname 0.0290 36 H13 0.7319 1.1262 -2.3973 H 1 noname 0.0309 37 H14 1.6357 2.0118 -1.1454 H 1 noname 0.0309 38 H15 5.1762 -6.4103 -0.2742 H 1 noname 0.0586 39 H16 6.0800 -5.5247 0.9776 H 1 noname 0.0586 40 H17 -0.9005 1.3610 -0.1193 H 1 noname 0.0572 41 H18 3.1664 6.4536 -3.8870 H 1 noname 0.0270 42 H19 3.2445 4.7597 -3.3458 H 1 noname 0.0270 43 H20 2.7612 5.6922 -6.2118 H 1 noname 0.0266 44 H21 2.8393 3.9983 -5.6706 H 1 noname 0.0266 45 H22 0.8397 6.0971 -4.6670 H 1 noname 0.0309 46 H23 0.9178 4.4033 -4.1258 H 1 noname 0.0309 47 H24 5.0878 6.0486 -5.4318 H 1 noname 0.0264 48 H25 5.1659 4.3547 -4.8906 H 1 noname 0.0264 49 H26 -1.7130 3.3679 -0.9526 H 1 noname 0.0575 50 H27 -0.7664 3.7953 -3.2038 H 1 noname 0.0353 51 H28 0.7597 3.1325 -2.5712 H 1 noname 0.0353 52 H29 1.1610 6.7170 -2.2881 H 1 noname 0.0572 53 H30 -0.0330 5.2694 -0.9239 H 1 noname 0.0575 54 H31 6.2087 4.6244 -7.1241 H 1 noname 0.0230 55 H32 4.6826 5.2872 -7.7566 H 1 noname 0.0230 56 H33 4.7607 3.5933 -7.2154 H 1 noname 0.0230 57 H34 9.3593 -7.0735 1.3012 H 1 noname 0.2408 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 5 2 13 1 6 3 57 1 7 6 7 1 8 6 8 1 9 6 24 1 10 6 25 1 11 7 9 1 12 7 26 1 13 7 27 1 14 8 10 1 15 8 28 1 16 8 29 1 17 9 11 1 18 9 30 1 19 9 31 1 20 10 12 1 21 10 32 1 22 10 33 1 23 11 13 1 24 11 34 1 25 11 35 1 26 12 14 1 27 12 36 1 28 12 37 1 29 13 38 1 30 13 39 1 31 14 19 2 32 14 40 1 33 15 16 1 34 15 17 1 35 15 41 1 36 15 42 1 37 16 18 1 38 16 43 1 39 16 44 1 40 17 21 1 41 17 45 1 42 17 46 1 43 18 23 1 44 18 47 1 45 18 48 1 46 19 20 1 47 19 49 1 48 20 22 1 49 20 50 1 50 20 51 1 51 21 22 2 52 21 52 1 53 22 53 1 54 23 54 1 55 23 55 1 56 23 56 1 @SUBSTRUCTURE 1 noname 1