@MOLECULE 97294499 67 67 1 SMALL USER_CHARGES @ATOM 1 O1 4.5578 -1.4696 -0.5984 O.3 1 noname -0.3694 2 O2 5.5970 9.5881 4.7433 O.3 1 noname -0.2071 3 O3 7.3115 8.2445 4.1708 O.2 1 noname -0.2542 4 C1 5.1743 -0.6578 -1.5870 C.3 1 noname 0.0843 5 C2 5.4529 -0.4904 -0.0919 C.3 1 noname 0.0843 6 C3 6.3242 -1.4301 -2.2367 C.3 1 noname -0.0241 7 C4 4.6558 0.7000 0.4453 C.3 1 noname -0.0241 8 C5 6.9884 -0.5555 -3.3019 C.3 1 noname -0.0507 9 C6 5.6202 1.7550 0.9909 C.3 1 noname -0.0507 10 C7 8.1383 -1.3278 -3.9517 C.3 1 noname -0.0532 11 C8 4.8232 2.9454 1.5281 C.3 1 noname -0.0532 12 C9 8.8025 -0.4532 -5.0169 C.3 1 noname -0.0533 13 C10 5.7876 4.0004 2.0738 C.3 1 noname -0.0533 14 C11 9.9523 -1.2255 -5.6666 C.3 1 noname -0.0533 15 C12 4.9905 5.1908 2.6110 C.3 1 noname -0.0528 16 C13 10.6165 -0.3508 -6.7318 C.3 1 noname -0.0535 17 C14 5.9549 6.2458 3.1567 C.3 1 noname -0.0439 18 C15 11.7664 -1.1232 -7.3816 C.3 1 noname -0.0561 19 C16 5.1578 7.4362 3.6939 C.3 1 noname 0.0337 20 C17 12.4306 -0.2485 -8.4468 C.3 1 noname -0.0654 21 C18 6.0781 8.4429 4.2146 C.2 1 noname 0.1399 22 C19 6.3613 10.7823 4.6650 C.3 1 noname 0.0564 23 C20 5.5940 11.9238 5.3351 C.3 1 noname -0.0292 24 C21 6.4175 13.2105 5.2508 C.3 1 noname -0.0539 25 C22 5.6502 14.3520 5.9209 C.3 1 noname -0.0653 26 H1 4.6721 0.2052 -2.0241 H 1 noname 0.0630 27 H2 6.4093 -0.8485 0.2891 H 1 noname 0.0630 28 H3 5.9362 -2.3367 -2.7012 H 1 noname 0.0294 29 H4 7.0581 -1.6969 -1.4763 H 1 noname 0.0294 30 H5 3.9950 0.3639 1.2443 H 1 noname 0.0294 31 H6 4.0618 1.1325 -0.3598 H 1 noname 0.0294 32 H7 6.2544 -0.2887 -4.0624 H 1 noname 0.0267 33 H8 7.3763 0.3511 -2.8375 H 1 noname 0.0267 34 H9 6.2143 1.3225 1.7960 H 1 noname 0.0267 35 H10 6.2811 2.0911 0.1919 H 1 noname 0.0267 36 H11 7.7503 -2.2344 -4.4161 H 1 noname 0.0266 37 H12 8.8722 -1.5946 -3.1912 H 1 noname 0.0266 38 H13 4.1623 2.6093 2.3271 H 1 noname 0.0266 39 H14 4.2291 3.3779 0.7231 H 1 noname 0.0266 40 H15 8.0685 -0.1864 -5.7773 H 1 noname 0.0266 41 H16 9.1904 0.4534 -4.5524 H 1 noname 0.0266 42 H17 6.3816 3.5679 2.8789 H 1 noname 0.0266 43 H18 6.4484 4.3365 1.2748 H 1 noname 0.0266 44 H19 9.5644 -2.1321 -6.1311 H 1 noname 0.0266 45 H20 10.6863 -1.4923 -4.9062 H 1 noname 0.0266 46 H21 4.3296 4.8547 3.4100 H 1 noname 0.0267 47 H22 4.3964 5.6233 1.8059 H 1 noname 0.0267 48 H23 9.8826 -0.0841 -7.4923 H 1 noname 0.0266 49 H24 11.0045 0.5557 -6.2674 H 1 noname 0.0266 50 H25 6.5490 5.8133 3.9617 H 1 noname 0.0272 51 H26 6.6158 6.5819 2.3577 H 1 noname 0.0272 52 H27 11.3785 -2.0298 -7.8460 H 1 noname 0.0264 53 H28 12.5004 -1.3900 -6.6211 H 1 noname 0.0264 54 H29 4.4970 7.1001 4.4929 H 1 noname 0.0372 55 H30 4.5638 7.8687 2.8888 H 1 noname 0.0372 56 H31 13.2498 -0.7988 -8.9096 H 1 noname 0.0230 57 H32 11.6967 0.0183 -9.2072 H 1 noname 0.0230 58 H33 12.8186 0.6581 -7.9823 H 1 noname 0.0230 59 H34 6.5415 11.0305 3.6190 H 1 noname 0.0573 60 H35 7.3145 10.6376 5.1735 H 1 noname 0.0573 61 H36 4.6408 12.0685 4.8266 H 1 noname 0.0290 62 H37 5.4138 11.6757 6.3811 H 1 noname 0.0290 63 H38 6.5977 13.4587 4.2048 H 1 noname 0.0264 64 H39 7.3707 13.0658 5.7593 H 1 noname 0.0264 65 H40 6.2369 15.2687 5.8608 H 1 noname 0.0230 66 H41 4.6970 14.4967 5.4124 H 1 noname 0.0230 67 H42 5.4700 14.1038 6.9669 H 1 noname 0.0230 @BOND 1 1 4 1 2 1 5 1 3 2 21 1 4 2 22 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 26 1 9 5 7 1 10 5 27 1 11 6 8 1 12 6 28 1 13 6 29 1 14 7 9 1 15 7 30 1 16 7 31 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 12 1 24 10 36 1 25 10 37 1 26 11 13 1 27 11 38 1 28 11 39 1 29 12 14 1 30 12 40 1 31 12 41 1 32 13 15 1 33 13 42 1 34 13 43 1 35 14 16 1 36 14 44 1 37 14 45 1 38 15 17 1 39 15 46 1 40 15 47 1 41 16 18 1 42 16 48 1 43 16 49 1 44 17 19 1 45 17 50 1 46 17 51 1 47 18 20 1 48 18 52 1 49 18 53 1 50 19 21 1 51 19 54 1 52 19 55 1 53 20 56 1 54 20 57 1 55 20 58 1 56 22 23 1 57 22 59 1 58 22 60 1 59 23 24 1 60 23 61 1 61 23 62 1 62 24 25 1 63 24 63 1 64 24 64 1 65 25 65 1 66 25 66 1 67 25 67 1 @SUBSTRUCTURE 1 noname 1