@MOLECULE 91810699 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.9099 4.9538 -3.4996 O.3 1 noname -0.3321 2 O2 2.5251 3.6134 -5.3988 O.3 1 noname -0.3430 3 O3 3.0679 2.6036 1.2215 O.3 1 noname -0.3926 4 O4 5.5734 5.4522 -2.9221 O.2 1 noname -0.2770 5 O5 0.4443 6.3324 -4.0271 O.3 1 noname -0.3877 6 O6 5.8541 3.2729 -5.7266 O.3 1 noname -0.3883 7 O7 -4.2404 2.1855 1.0007 O.2 1 noname -0.3030 8 C1 3.6381 3.1095 -2.0419 C.3 1 noname 0.0125 9 C2 2.3055 2.3421 -2.4002 C.3 1 noname -0.0233 10 C3 3.8577 3.8470 -3.4343 C.3 1 noname 0.1635 11 C4 1.6330 1.7004 -1.1554 C.3 1 noname -0.0130 12 C5 3.2755 2.8205 -4.4820 C.3 1 noname 0.0980 13 C6 2.4803 1.6853 -3.7602 C.3 1 noname -0.0192 14 C7 1.1052 2.9450 -0.3178 C.3 1 noname 0.0043 15 C8 3.4776 4.0093 -0.7610 C.3 1 noname -0.0176 16 C9 2.4359 3.5360 0.3356 C.3 1 noname 0.0593 17 C10 -0.3584 2.7679 0.3525 C.3 1 noname 0.0168 18 C11 4.8421 2.1754 -1.6815 C.3 1 noname -0.0559 19 C12 5.2010 4.5180 -3.6764 C.2 1 noname 0.1763 20 C13 0.7954 0.5378 -1.2559 C.2 1 noname -0.0719 21 C14 2.2498 4.8849 -4.7683 C.3 1 noname 0.1850 22 C15 -1.0025 1.4277 0.0452 C.2 1 noname -0.0257 23 C16 -0.3536 0.4133 -0.5785 C.2 1 noname -0.0566 24 C17 -0.2202 2.9888 1.8848 C.3 1 noname -0.0516 25 C18 -1.3744 3.7950 -0.0836 C.2 1 noname -0.0392 26 C19 0.7158 5.0749 -4.6265 C.3 1 noname 0.1048 27 C20 6.1753 4.2446 -4.7664 C.3 1 noname 0.1049 28 C21 -2.3446 1.2535 0.1893 C.2 1 noname 0.0277 29 C22 -2.7045 3.5744 -0.0103 C.2 1 noname 0.0168 30 C23 -0.0286 5.0039 -5.9746 C.3 1 noname -0.0248 31 C24 -3.1410 2.3417 0.4364 C.2 1 noname 0.0659 32 C25 -1.5323 5.1542 -5.7354 C.3 1 noname -0.0627 33 H1 1.5232 3.0011 -2.7589 H 1 noname 0.0316 34 H2 2.4483 1.2081 -0.6223 H 1 noname 0.0353 35 H3 4.0106 2.2422 -5.0394 H 1 noname 0.0640 36 H4 1.5060 1.5662 -4.2341 H 1 noname 0.0297 37 H5 3.0848 0.7819 -3.6783 H 1 noname 0.0297 38 H6 0.8817 3.7828 -0.9833 H 1 noname 0.0347 39 H7 3.2492 5.0319 -1.0617 H 1 noname 0.0300 40 H8 4.4540 4.1060 -0.2863 H 1 noname 0.0300 41 H9 2.2226 4.4142 0.9432 H 1 noname 0.0603 42 H10 5.7165 2.7832 -1.4488 H 1 noname 0.0237 43 H11 4.5826 1.5658 -0.8161 H 1 noname 0.0237 44 H12 5.0653 1.5271 -2.5289 H 1 noname 0.0237 45 H13 1.1394 -0.2690 -1.7317 H 1 noname 0.0579 46 H14 2.6553 5.6850 -5.3958 H 1 noname 0.0950 47 H15 -0.7433 -0.5003 -0.5986 H 1 noname 0.0622 48 H16 -1.1956 2.8741 2.3578 H 1 noname 0.0243 49 H17 0.1598 3.9926 2.0744 H 1 noname 0.0243 50 H18 0.4719 2.2544 2.2968 H 1 noname 0.0243 51 H19 -1.0911 4.6657 -0.4540 H 1 noname 0.0586 52 H20 3.8775 3.0078 1.5977 H 1 noname 0.2104 53 H21 0.2832 4.3077 -3.9860 H 1 noname 0.0653 54 H22 6.4326 5.1783 -5.2664 H 1 noname 0.0647 55 H23 7.1112 3.9700 -4.2797 H 1 noname 0.0647 56 H24 -2.8106 0.3857 0.0030 H 1 noname 0.0666 57 H25 -3.3614 4.2567 -0.3117 H 1 noname 0.0660 58 H26 0.1695 4.0427 -6.4489 H 1 noname 0.0292 59 H27 0.3181 5.8079 -6.6239 H 1 noname 0.0292 60 H28 0.8599 6.3681 -3.1403 H 1 noname 0.2106 61 H29 6.5841 3.2022 -6.3766 H 1 noname 0.2106 62 H30 -2.0587 5.1040 -6.6886 H 1 noname 0.0231 63 H31 -1.8791 4.3502 -5.0861 H 1 noname 0.0231 64 H32 -1.7305 6.1153 -5.2610 H 1 noname 0.0231 @BOND 1 1 10 1 2 1 21 1 3 2 12 1 4 2 21 1 5 16 3 1 6 3 52 1 7 4 19 2 8 26 5 1 9 5 60 1 10 6 27 1 11 6 61 1 12 7 31 2 13 8 9 1 14 8 10 1 15 8 15 1 16 8 18 1 17 9 11 1 18 9 13 1 19 9 33 1 20 10 12 1 21 10 19 1 22 11 14 1 23 11 20 1 24 11 34 1 25 12 13 1 26 12 35 1 27 13 36 1 28 13 37 1 29 14 16 1 30 14 17 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 17 22 1 37 17 24 1 38 17 25 1 39 18 42 1 40 18 43 1 41 18 44 1 42 19 27 1 43 20 23 2 44 20 45 1 45 21 26 1 46 21 46 1 47 22 23 1 48 22 28 2 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 29 2 54 25 51 1 55 26 30 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 31 1 60 28 56 1 61 29 31 1 62 29 57 1 63 30 32 1 64 30 58 1 65 30 59 1 66 32 62 1 67 32 63 1 68 32 64 1 @SUBSTRUCTURE 1 noname 1