@MOLECULE 76964474 65 66 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2809 -0.7357 3.7712 O.3 1 noname -0.3892 2 O2 -0.6671 1.7055 3.0558 O.3 1 noname -0.2630 3 O3 -1.7423 3.8667 1.7592 O.3 1 noname -0.2673 4 O4 2.6221 4.9574 8.6066 O.2 1 noname -0.2978 5 N1 -1.1776 -2.4755 2.9969 N.3 1 noname -0.3091 6 C1 -0.0409 -3.3371 3.3179 C.3 1 noname 0.0124 7 C2 -0.3111 -4.7515 2.8010 C.3 1 noname -0.0382 8 C3 -0.9195 -1.1239 3.4909 C.3 1 noname 0.0241 9 C4 1.2217 -2.7839 2.6540 C.3 1 noname -0.0471 10 C5 0.1562 -3.3774 4.8346 C.3 1 noname -0.0471 11 C6 -2.1091 -0.2223 3.1550 C.3 1 noname 0.0904 12 C7 -1.5737 -5.3047 3.4649 C.3 1 noname -0.0636 13 C8 -1.8390 1.1922 3.6720 C.3 1 noname 0.0807 14 C9 -0.4288 2.9536 3.5119 C.2 1 noname 0.0265 15 C10 0.6075 4.4273 5.1090 C.2 1 noname -0.0567 16 C11 1.4382 4.6255 6.2931 C.3 1 noname -0.0205 17 C12 0.3621 3.1423 4.6393 C.2 1 noname -0.0175 18 C13 0.5558 4.6131 7.5430 C.3 1 noname 0.0148 19 C14 -0.9742 4.0499 2.8541 C.2 1 noname 0.0256 20 C15 0.0621 5.5237 4.4512 C.2 1 noname -0.0587 21 C16 -0.7288 5.3350 3.3238 C.2 1 noname -0.0211 22 C17 1.3865 4.8113 8.7272 C.2 1 noname 0.0918 23 C18 0.8034 4.8375 9.9887 C.2 1 noname -0.0290 24 C19 1.5943 5.0262 11.1161 C.2 1 noname -0.0213 25 C20 -0.5705 4.6750 10.1228 C.2 1 noname -0.0213 26 C21 -0.3628 4.8899 12.5117 C.2 1 noname -0.0387 27 C22 1.0112 5.0524 12.3776 C.2 1 noname -0.0540 28 C23 -1.1536 4.7012 11.3843 C.2 1 noname -0.0540 29 C24 -0.9234 3.8782 0.5992 C.3 1 noname 0.0424 30 C25 -0.9752 4.9175 13.8368 C.3 1 noname 0.0003 31 H1 -0.4515 -4.7228 1.7204 H 1 noname 0.0282 32 H2 0.5364 -5.3938 3.0403 H 1 noname 0.0282 33 H3 -1.3093 -2.4486 1.9838 H 1 noname 0.1228 34 H4 -0.7791 -1.1526 4.5714 H 1 noname 0.0455 35 H5 -0.0200 -0.7298 3.0179 H 1 noname 0.0455 36 H6 1.0037 -4.0197 5.0739 H 1 noname 0.0249 37 H7 -0.7433 -3.7714 5.3076 H 1 noname 0.0249 38 H8 0.3487 -2.3697 5.2029 H 1 noname 0.0249 39 H9 2.0692 -3.4262 2.8933 H 1 noname 0.0249 40 H10 1.0813 -2.7552 1.5735 H 1 noname 0.0249 41 H11 1.4142 -1.7762 3.0223 H 1 noname 0.0249 42 H12 -2.2496 -0.1936 2.0745 H 1 noname 0.0638 43 H13 -1.7661 -6.3123 3.0966 H 1 noname 0.0231 44 H14 -2.4212 -4.6623 3.2256 H 1 noname 0.0231 45 H15 -1.4332 -5.3334 4.5454 H 1 noname 0.0231 46 H16 -2.6865 1.8345 3.4327 H 1 noname 0.0599 47 H17 -1.6985 1.1635 4.7525 H 1 noname 0.0599 48 H18 -4.0429 -0.1582 3.5560 H 1 noname 0.2106 49 H19 1.9517 5.5842 6.2204 H 1 noname 0.0320 50 H20 2.1735 3.8236 6.3595 H 1 noname 0.0320 51 H21 0.7623 2.3378 5.1220 H 1 noname 0.0654 52 H22 -0.1795 5.4150 7.4766 H 1 noname 0.0353 53 H23 0.0423 3.6544 7.6157 H 1 noname 0.0353 54 H24 0.2422 6.4666 4.7958 H 1 noname 0.0626 55 H25 -1.1290 6.1395 2.8411 H 1 noname 0.0651 56 H26 2.6025 5.1455 11.0177 H 1 noname 0.0630 57 H27 -1.1509 4.5365 9.2955 H 1 noname 0.0630 58 H28 1.5915 5.1909 13.2049 H 1 noname 0.0625 59 H29 -2.1618 4.5820 11.4827 H 1 noname 0.0625 60 H30 -1.5435 3.7302 -0.2849 H 1 noname 0.0535 61 H31 -0.4099 4.8369 0.5265 H 1 noname 0.0535 62 H32 -0.1881 3.0763 0.6656 H 1 noname 0.0535 63 H33 -1.7005 5.7297 13.8850 H 1 noname 0.0279 64 H34 -1.4787 3.9690 14.0241 H 1 noname 0.0279 65 H35 -0.2036 5.0742 14.5905 H 1 noname 0.0279 @BOND 1 11 1 1 2 1 48 1 3 2 13 1 4 2 14 1 5 3 19 1 6 3 29 1 7 4 22 2 8 5 6 1 9 5 8 1 10 5 33 1 11 6 7 1 12 6 9 1 13 6 10 1 14 7 12 1 15 7 31 1 16 7 32 1 17 8 11 1 18 8 34 1 19 8 35 1 20 9 39 1 21 9 40 1 22 9 41 1 23 10 36 1 24 10 37 1 25 10 38 1 26 11 13 1 27 11 42 1 28 12 43 1 29 12 44 1 30 12 45 1 31 13 46 1 32 13 47 1 33 14 17 1 34 14 19 2 35 15 16 1 36 15 17 2 37 15 20 1 38 16 18 1 39 16 49 1 40 16 50 1 41 17 51 1 42 18 22 1 43 18 52 1 44 18 53 1 45 19 21 1 46 20 21 2 47 20 54 1 48 21 55 1 49 22 23 1 50 23 24 2 51 23 25 1 52 24 27 1 53 24 56 1 54 25 28 2 55 25 57 1 56 26 27 2 57 26 28 1 58 26 30 1 59 27 58 1 60 28 59 1 61 29 60 1 62 29 61 1 63 29 62 1 64 30 63 1 65 30 64 1 66 30 65 1 @SUBSTRUCTURE 1 noname 1