@MOLECULE 76964221 62 61 1 SMALL USER_CHARGES @ATOM 1 S1 11.2017 -3.7270 -0.0973 S 1 noname 0.0274 2 O1 7.4830 -2.2693 0.1027 O.3 1 noname -0.2061 3 O2 6.1261 -2.8938 -1.5829 O.2 1 noname -0.2541 4 O3 12.3518 -3.9684 1.1172 O.3 1 noname -0.1451 5 O4 11.8091 -2.7814 -1.2220 O.2 1 noname -0.1603 6 O5 10.8063 -5.1271 -0.7387 O.2 1 noname -0.1603 7 C1 2.2199 0.1391 -2.1074 C.3 1 noname -0.0533 8 C2 1.2809 1.3155 -1.8328 C.3 1 noname -0.0530 9 C3 3.3825 0.1717 -1.1133 C.3 1 noname -0.0528 10 C4 0.1183 1.2829 -2.8268 C.3 1 noname -0.0498 11 C5 4.3215 -1.0046 -1.3880 C.3 1 noname -0.0439 12 C6 -0.8207 2.4592 -2.5522 C.3 1 noname -0.0350 13 C7 5.4841 -0.9720 -0.3939 C.3 1 noname 0.0337 14 C8 -1.9073 2.4287 -3.4813 C.2 1 noname -0.0870 15 C9 -2.5322 6.0439 1.0251 C.3 1 noname -0.0498 16 C10 -1.4603 7.1062 1.2768 C.3 1 noname -0.0532 17 C11 -3.0942 6.2112 -0.3881 C.3 1 noname -0.0350 18 C12 6.3801 -2.0945 -0.6560 C.2 1 noname 0.1403 19 C13 -0.8983 6.9389 2.6899 C.3 1 noname -0.0561 20 C14 -2.8530 3.3625 -3.4294 C.2 1 noname -0.0859 21 C15 -2.7831 4.3970 -2.4446 C.3 1 noname -0.0169 22 C16 -4.0961 5.2183 -0.6233 C.2 1 noname -0.0870 23 C17 -3.9461 4.3441 -1.6143 C.2 1 noname -0.0859 24 C18 0.1736 8.0012 2.9416 C.3 1 noname -0.0654 25 C19 8.6387 -2.8781 -0.4541 C.3 1 noname 0.0750 26 C20 9.7367 -2.9553 0.6086 C.3 1 noname 0.1062 27 H1 1.6723 -0.7967 -1.9955 H 1 noname 0.0266 28 H2 2.6082 0.2136 -3.1232 H 1 noname 0.0266 29 H3 0.8926 1.2410 -0.8170 H 1 noname 0.0267 30 H4 1.8285 2.2513 -1.9447 H 1 noname 0.0267 31 H5 2.9942 0.0972 -0.0976 H 1 noname 0.0267 32 H6 3.9301 1.1075 -1.2253 H 1 noname 0.0267 33 H7 -0.4293 0.3471 -2.7149 H 1 noname 0.0270 34 H8 0.5066 1.3574 -3.8426 H 1 noname 0.0270 35 H9 3.7739 -1.9404 -1.2761 H 1 noname 0.0272 36 H10 4.7097 -0.9301 -2.4038 H 1 noname 0.0272 37 H11 -1.2090 2.3847 -1.5364 H 1 noname 0.0309 38 H12 -0.2731 3.3950 -2.6641 H 1 noname 0.0309 39 H13 5.0958 -1.0465 0.6218 H 1 noname 0.0372 40 H14 6.0317 -0.0362 -0.5058 H 1 noname 0.0372 41 H15 -1.9557 1.7125 -4.1631 H 1 noname 0.0572 42 H16 -3.3362 6.1597 1.7519 H 1 noname 0.0270 43 H17 -2.0915 5.0521 1.1257 H 1 noname 0.0270 44 H18 -1.9011 8.0981 1.1761 H 1 noname 0.0266 45 H19 -0.6563 6.9905 0.5499 H 1 noname 0.0266 46 H20 -3.5350 7.2031 -0.4887 H 1 noname 0.0309 47 H21 -2.2902 6.0955 -1.1149 H 1 noname 0.0309 48 H22 -1.7023 7.0547 3.4167 H 1 noname 0.0264 49 H23 -0.4576 5.9471 2.7906 H 1 noname 0.0264 50 H24 -3.6052 3.3414 -4.0727 H 1 noname 0.0575 51 H25 -2.7337 5.3670 -2.9395 H 1 noname 0.0353 52 H26 -1.8926 4.2559 -1.8320 H 1 noname 0.0353 53 H27 -4.9013 5.1817 -0.0485 H 1 noname 0.0572 54 H28 -4.6397 3.6567 -1.7772 H 1 noname 0.0575 55 H29 0.5740 7.8820 3.9484 H 1 noname 0.0230 56 H30 -0.2672 8.9931 2.8410 H 1 noname 0.0230 57 H31 0.9776 7.8855 2.2148 H 1 noname 0.0230 58 H32 8.3914 -3.8835 -0.7947 H 1 noname 0.0587 59 H33 8.9909 -2.2849 -1.2981 H 1 noname 0.0587 60 H34 9.3845 -3.5484 1.4525 H 1 noname 0.0512 61 H35 9.9840 -1.9498 0.9492 H 1 noname 0.0512 62 H36 12.6258 -3.1022 1.4845 H 1 noname 0.2384 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 26 1 5 2 18 1 6 2 25 1 7 3 18 2 8 4 62 1 9 7 8 1 10 7 9 1 11 7 27 1 12 7 28 1 13 8 10 1 14 8 29 1 15 8 30 1 16 9 11 1 17 9 31 1 18 9 32 1 19 10 12 1 20 10 33 1 21 10 34 1 22 11 13 1 23 11 35 1 24 11 36 1 25 12 14 1 26 12 37 1 27 12 38 1 28 13 18 1 29 13 39 1 30 13 40 1 31 14 20 2 32 14 41 1 33 15 16 1 34 15 17 1 35 15 42 1 36 15 43 1 37 16 19 1 38 16 44 1 39 16 45 1 40 17 22 1 41 17 46 1 42 17 47 1 43 19 24 1 44 19 48 1 45 19 49 1 46 20 21 1 47 20 50 1 48 21 23 1 49 21 51 1 50 21 52 1 51 22 23 2 52 22 53 1 53 23 54 1 54 24 55 1 55 24 56 1 56 24 57 1 57 25 26 1 58 25 58 1 59 25 59 1 60 26 60 1 61 26 61 1 @SUBSTRUCTURE 1 noname 1