@MOLECULE 71587450 58 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0324 -0.2813 -0.2599 O.3 1 noname -0.3172 2 O2 1.7687 0.6750 -1.1520 O.3 1 noname -0.2014 3 O3 0.8627 0.6907 -2.1132 O.3 1 noname -0.2013 4 O4 9.8886 1.6794 6.7760 O.3 1 noname -0.2096 5 O5 9.0903 3.0928 5.2147 O.2 1 noname -0.2545 6 C1 3.0261 0.9695 1.4997 C.3 1 noname -0.0484 7 C2 3.8931 0.3652 2.6060 C.3 1 noname -0.0531 8 C3 1.8874 0.0056 1.1602 C.3 1 noname 0.0015 9 C4 5.0318 1.3292 2.9454 C.3 1 noname -0.0533 10 C5 1.0203 0.6099 0.0539 C.3 1 noname 0.1941 11 C6 5.8989 0.7248 4.0517 C.3 1 noname -0.0528 12 C7 -0.3683 0.2912 -1.5108 C.3 1 noname 0.1975 13 C8 7.0375 1.6888 4.3911 C.3 1 noname -0.0439 14 C9 -1.0471 -0.7626 -2.3882 C.3 1 noname 0.0196 15 C10 7.9046 1.0845 5.4974 C.3 1 noname 0.0337 16 C11 -1.5833 -3.1827 -5.3325 C.3 1 noname -0.0498 17 C12 -1.3863 -0.1844 -3.6513 C.2 1 noname -0.0851 18 C13 -2.2987 -2.2924 -4.3145 C.3 1 noname -0.0350 19 C14 -1.9142 -4.6493 -5.0489 C.3 1 noname -0.0532 20 C15 -1.9894 -0.9216 -4.5796 C.2 1 noname -0.0866 21 C16 -1.1988 -5.5397 -6.0669 C.3 1 noname -0.0561 22 C17 8.9911 2.0043 5.8214 C.2 1 noname 0.1390 23 C18 -1.5297 -7.0063 -5.7833 C.3 1 noname -0.0654 24 C19 10.5128 2.7002 7.5407 C.3 1 noname 0.0453 25 H1 2.6100 1.9174 1.8410 H 1 noname 0.0268 26 H2 3.6355 1.1389 0.6120 H 1 noname 0.0268 27 H3 3.2837 0.1958 3.4936 H 1 noname 0.0266 28 H4 4.3092 -0.5827 2.2646 H 1 noname 0.0266 29 H5 1.2780 -0.1638 2.0479 H 1 noname 0.0319 30 H6 2.3034 -0.9423 0.8189 H 1 noname 0.0319 31 H7 4.6157 2.2770 3.2868 H 1 noname 0.0266 32 H8 5.6412 1.4985 2.0577 H 1 noname 0.0266 33 H9 0.6104 1.5935 0.2832 H 1 noname 0.0954 34 H10 5.2894 0.5555 4.9394 H 1 noname 0.0267 35 H11 6.3149 -0.2230 3.7103 H 1 noname 0.0267 36 H12 -0.9776 1.1783 -1.3376 H 1 noname 0.0958 37 H13 6.6215 2.6367 4.7325 H 1 noname 0.0272 38 H14 7.6470 1.8582 3.5035 H 1 noname 0.0272 39 H15 -1.9527 -1.1167 -1.8957 H 1 noname 0.0362 40 H16 -0.3664 -1.5998 -2.5428 H 1 noname 0.0362 41 H17 7.2951 0.9151 6.3851 H 1 noname 0.0372 42 H18 8.3206 0.1366 5.1561 H 1 noname 0.0372 43 H19 -1.9146 -2.9234 -6.3381 H 1 noname 0.0270 44 H20 -0.5067 -3.0315 -5.2543 H 1 noname 0.0270 45 H21 -3.3753 -2.4437 -4.3927 H 1 noname 0.0309 46 H22 -1.9675 -2.5517 -3.3089 H 1 noname 0.0309 47 H23 -1.1722 0.7646 -3.8349 H 1 noname 0.0574 48 H24 -2.9908 -4.8006 -5.1271 H 1 noname 0.0266 49 H25 -1.5830 -4.9086 -4.0433 H 1 noname 0.0266 50 H26 -2.2243 -0.5214 -5.4541 H 1 noname 0.0572 51 H27 -1.5301 -5.2804 -7.0725 H 1 noname 0.0264 52 H28 -0.1222 -5.3884 -5.9887 H 1 noname 0.0264 53 H29 -1.0201 -7.6406 -6.5085 H 1 noname 0.0230 54 H30 -2.6063 -7.1576 -5.8615 H 1 noname 0.0230 55 H31 -1.1985 -7.2656 -4.7777 H 1 noname 0.0230 56 H32 11.2006 2.2493 8.2560 H 1 noname 0.0536 57 H33 9.7528 3.2690 8.0764 H 1 noname 0.0536 58 H34 11.0641 3.3660 6.8767 H 1 noname 0.0536 @BOND 1 1 10 1 2 1 12 1 3 2 3 1 4 2 10 1 5 3 12 1 6 4 22 1 7 4 24 1 8 5 22 2 9 6 7 1 10 6 8 1 11 6 25 1 12 6 26 1 13 7 9 1 14 7 27 1 15 7 28 1 16 8 10 1 17 8 29 1 18 8 30 1 19 9 11 1 20 9 31 1 21 9 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 13 15 1 29 13 37 1 30 13 38 1 31 14 17 1 32 14 39 1 33 14 40 1 34 15 22 1 35 15 41 1 36 15 42 1 37 16 18 1 38 16 19 1 39 16 43 1 40 16 44 1 41 17 20 2 42 17 47 1 43 18 20 1 44 18 45 1 45 18 46 1 46 19 21 1 47 19 48 1 48 19 49 1 49 20 50 1 50 21 23 1 51 21 51 1 52 21 52 1 53 23 53 1 54 23 54 1 55 23 55 1 56 24 56 1 57 24 57 1 58 24 58 1 @SUBSTRUCTURE 1 noname 1