@MOLECULE 91810627 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1822 -4.3246 0.9436 O.3 1 noname -0.3331 2 O2 -1.4420 -5.4006 2.5820 O.3 1 noname -0.3370 3 O3 1.2338 -1.5101 3.6514 O.3 1 noname -0.3873 4 O4 -1.6223 -1.8674 2.9931 O.3 1 noname -0.3849 5 O5 2.8368 -2.6734 1.4141 O.3 1 noname -0.3869 6 O6 1.0711 -6.9213 1.4058 O.3 1 noname -0.2098 7 O7 1.8879 -5.7499 3.1474 O.2 1 noname -0.2442 8 C1 0.7309 -2.2709 2.5630 C.3 1 noname 0.1139 9 C2 -0.6363 -2.8884 2.9522 C.3 1 noname 0.1334 10 C3 1.7950 -3.3219 2.1287 C.3 1 noname 0.1186 11 C4 -1.1412 -4.0737 2.0292 C.3 1 noname 0.1881 12 C5 1.2305 -4.4960 1.2726 C.3 1 noname 0.1743 13 C6 -2.3197 -5.6091 3.7222 C.3 1 noname 0.1109 14 C7 1.4137 -5.7539 1.9908 C.2 1 noname 0.1515 15 C8 -1.6223 -5.0343 4.8991 C.2 1 noname -0.0403 16 C9 -2.7832 -7.0498 3.9327 C.2 1 noname -0.0403 17 C10 -0.2446 -5.3582 5.1854 C.2 1 noname -0.0477 18 C11 -3.4732 -7.7299 2.8635 C.2 1 noname -0.0477 19 C12 -2.6099 -7.7583 5.1849 C.2 1 noname -0.0477 20 C13 -2.3771 -4.1385 5.7218 C.2 1 noname -0.0477 21 C14 -3.9444 -9.0754 3.0200 C.2 1 noname -0.0580 22 C15 0.3905 -4.7490 6.3034 C.2 1 noname -0.0580 23 C16 -3.0693 -9.0961 5.3653 C.2 1 noname -0.0580 24 C17 -1.7385 -3.5395 6.8467 C.2 1 noname -0.0580 25 C18 -3.7256 -9.7373 4.2698 C.2 1 noname -0.0610 26 C19 -0.3675 -3.8458 7.1109 C.2 1 noname -0.0610 27 H1 0.5669 -1.5932 1.7251 H 1 noname 0.0658 28 H2 -0.5589 -3.3085 3.9550 H 1 noname 0.0682 29 H3 2.1996 -3.7762 3.0331 H 1 noname 0.0662 30 H4 -2.0505 -3.7199 1.5530 H 1 noname 0.0952 31 H5 1.8166 -4.6109 0.3608 H 1 noname 0.0743 32 H6 -3.2300 -5.0375 3.5415 H 1 noname 0.0708 33 H7 0.6017 -0.7935 3.8687 H 1 noname 0.2106 34 H8 -1.3673 -1.1934 3.6573 H 1 noname 0.2108 35 H9 3.2578 -2.0008 1.9892 H 1 noname 0.2107 36 H10 0.2661 -6.0144 4.5945 H 1 noname 0.0626 37 H11 -3.6287 -7.2447 1.9798 H 1 noname 0.0626 38 H12 -3.3528 -3.9327 5.5073 H 1 noname 0.0626 39 H13 -2.1454 -7.2858 5.9605 H 1 noname 0.0626 40 H14 0.7696 -7.6748 1.9551 H 1 noname 0.2214 41 H15 -4.4255 -9.5507 2.2564 H 1 noname 0.0622 42 H16 1.3654 -4.9525 6.5238 H 1 noname 0.0622 43 H17 -2.9331 -9.5819 6.2518 H 1 noname 0.0622 44 H18 -2.2524 -2.9016 7.4544 H 1 noname 0.0622 45 H19 -4.0487 -10.6982 4.3823 H 1 noname 0.0622 46 H20 0.0883 -3.4016 7.9080 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 12 1 3 11 2 1 4 2 13 1 5 8 3 1 6 3 33 1 7 9 4 1 8 4 34 1 9 10 5 1 10 5 35 1 11 6 14 1 12 6 40 1 13 7 14 2 14 8 9 1 15 8 10 1 16 8 27 1 17 9 11 1 18 9 28 1 19 10 12 1 20 10 29 1 21 11 30 1 22 12 14 1 23 12 31 1 24 13 15 1 25 13 16 1 26 13 32 1 27 15 17 2 28 15 20 1 29 16 18 2 30 16 19 1 31 17 22 1 32 17 36 1 33 18 21 1 34 18 37 1 35 19 23 2 36 19 39 1 37 20 24 2 38 20 38 1 39 21 25 2 40 21 41 1 41 22 26 2 42 22 42 1 43 23 25 1 44 23 43 1 45 24 26 1 46 24 44 1 47 25 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1