@MOLECULE 119026026 74 73 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3212 3.0053 0.5494 O.2 1 noname -0.2968 2 O2 0.7240 5.7301 0.8719 O.3 1 noname -0.3776 3 O3 3.7058 7.2698 2.3009 O.3 1 noname -0.3765 4 O4 5.7450 9.9880 3.6261 O.3 1 noname -0.3938 5 N1 -1.3130 3.0213 -0.4506 N.3 1 noname -0.0788 6 C1 0.3833 -1.6577 -0.7763 C.3 1 noname -0.0533 7 C2 -0.9256 -1.1317 -0.1838 C.3 1 noname -0.0528 8 C3 0.4327 -3.1801 -0.6325 C.3 1 noname -0.0530 9 C4 -0.9751 0.3907 -0.3276 C.3 1 noname -0.0450 10 C5 1.7416 -3.7062 -1.2249 C.3 1 noname -0.0498 11 C6 -2.2840 0.9167 0.2648 C.3 1 noname 0.0212 12 C7 1.7910 -5.2286 -1.0811 C.3 1 noname -0.0350 13 C8 -2.3311 2.3695 0.1276 C.2 1 noname 0.0378 14 C9 3.0143 -5.7202 -1.6348 C.2 1 noname -0.0870 15 C10 -0.0186 -9.5084 1.5617 C.3 1 noname -0.0498 16 C11 -1.4738 -9.7962 1.1867 C.3 1 noname -0.0532 17 C12 0.8860 -9.8130 0.3660 C.3 1 noname -0.0350 18 C13 3.2743 -7.0245 -1.6198 C.2 1 noname -0.0859 19 C14 -2.3784 -9.4916 2.3824 C.3 1 noname -0.0561 20 C15 2.3305 -7.9352 -1.0499 C.3 1 noname -0.0169 21 C16 -1.0102 4.3424 -0.0621 C.3 1 noname 0.0262 22 C17 2.2461 -9.5440 0.7165 C.2 1 noname -0.0870 23 C18 2.9421 -8.6391 0.0342 C.2 1 noname -0.0859 24 C19 0.4191 4.3996 0.4806 C.3 1 noname 0.0598 25 C20 -3.8335 -9.7795 2.0074 C.3 1 noname -0.0654 26 C21 2.0506 5.7831 1.3756 C.3 1 noname 0.0702 27 C22 2.3792 7.2167 1.7972 C.3 1 noname 0.0702 28 C23 4.0107 8.6003 2.6921 C.3 1 noname 0.0699 29 C24 5.4401 8.6574 3.2348 C.3 1 noname 0.0666 30 H1 0.4377 -1.3905 -1.8316 H 1 noname 0.0266 31 H2 1.2261 -1.2151 -0.2455 H 1 noname 0.0266 32 H3 -1.7685 -1.5743 -0.7146 H 1 noname 0.0267 33 H4 -0.9800 -1.3989 0.8715 H 1 noname 0.0267 34 H5 -0.4102 -3.6228 -1.1632 H 1 noname 0.0267 35 H6 0.3783 -3.4473 0.4229 H 1 noname 0.0267 36 H7 -0.9207 0.6579 -1.3830 H 1 noname 0.0271 37 H8 -0.1322 0.8334 0.2032 H 1 noname 0.0271 38 H9 1.7960 -3.4389 -2.2802 H 1 noname 0.0270 39 H10 2.5844 -3.2635 -0.6941 H 1 noname 0.0270 40 H11 -3.1268 0.4741 -0.2660 H 1 noname 0.0361 41 H12 -2.3384 0.6495 1.3201 H 1 noname 0.0361 42 H13 0.9481 -5.6712 -1.6119 H 1 noname 0.0309 43 H14 1.7366 -5.4958 -0.0257 H 1 noname 0.0309 44 H15 3.6677 -5.0897 -2.0294 H 1 noname 0.0572 45 H16 0.0848 -8.4590 1.8375 H 1 noname 0.0270 46 H17 0.2702 -10.1358 2.4049 H 1 noname 0.0270 47 H18 -1.7626 -9.1688 0.3435 H 1 noname 0.0266 48 H19 -1.5771 -10.8457 0.9109 H 1 noname 0.0266 49 H20 0.5972 -9.1856 -0.4772 H 1 noname 0.0309 50 H21 0.7826 -10.8625 0.0902 H 1 noname 0.0309 51 H22 4.1212 -7.3648 -2.0031 H 1 noname 0.0575 52 H23 -0.7843 2.5842 -1.1364 H 1 noname 0.1310 53 H24 -2.2750 -8.4422 2.6582 H 1 noname 0.0264 54 H25 -2.0896 -10.1191 3.2256 H 1 noname 0.0264 55 H26 1.4671 -7.3807 -0.6821 H 1 noname 0.0353 56 H27 2.0082 -8.6472 -1.8097 H 1 noname 0.0353 57 H28 -1.7064 4.6617 0.7135 H 1 noname 0.0456 58 H29 -1.0983 5.0039 -0.9240 H 1 noname 0.0456 59 H30 2.6695 -10.0314 1.4670 H 1 noname 0.0572 60 H31 3.8837 -8.4529 0.2769 H 1 noname 0.0575 61 H32 0.5072 3.7382 1.3425 H 1 noname 0.0579 62 H33 1.1153 4.0804 -0.2950 H 1 noname 0.0579 63 H34 -4.4780 -9.5625 2.8592 H 1 noname 0.0230 64 H35 -4.1223 -9.1520 1.1641 H 1 noname 0.0230 65 H36 -3.9369 -10.8289 1.7316 H 1 noname 0.0230 66 H37 2.1387 5.1217 2.2375 H 1 noname 0.0590 67 H38 2.7468 5.4639 0.6000 H 1 noname 0.0590 68 H39 1.6830 7.5360 2.5728 H 1 noname 0.0590 69 H40 2.2911 7.8782 0.9353 H 1 noname 0.0590 70 H41 3.3145 8.9195 3.4677 H 1 noname 0.0590 71 H42 3.9226 9.2617 1.8302 H 1 noname 0.0590 72 H43 5.5282 7.9960 4.0967 H 1 noname 0.0587 73 H44 6.1362 8.3382 2.4592 H 1 noname 0.0587 74 H45 6.6605 10.0246 3.9737 H 1 noname 0.2101 @BOND 1 1 13 2 2 2 24 1 3 2 26 1 4 3 27 1 5 3 28 1 6 4 29 1 7 4 74 1 8 5 13 1 9 5 21 1 10 5 52 1 11 6 7 1 12 6 8 1 13 6 30 1 14 6 31 1 15 7 9 1 16 7 32 1 17 7 33 1 18 8 10 1 19 8 34 1 20 8 35 1 21 9 11 1 22 9 36 1 23 9 37 1 24 10 12 1 25 10 38 1 26 10 39 1 27 11 13 1 28 11 40 1 29 11 41 1 30 12 14 1 31 12 42 1 32 12 43 1 33 14 18 2 34 14 44 1 35 15 16 1 36 15 17 1 37 15 45 1 38 15 46 1 39 16 19 1 40 16 47 1 41 16 48 1 42 17 22 1 43 17 49 1 44 17 50 1 45 18 20 1 46 18 51 1 47 19 25 1 48 19 53 1 49 19 54 1 50 20 23 1 51 20 55 1 52 20 56 1 53 21 24 1 54 21 57 1 55 21 58 1 56 22 23 2 57 22 59 1 58 23 60 1 59 24 61 1 60 24 62 1 61 25 63 1 62 25 64 1 63 25 65 1 64 26 27 1 65 26 66 1 66 26 67 1 67 27 68 1 68 27 69 1 69 28 29 1 70 28 70 1 71 28 71 1 72 29 72 1 73 29 73 1 @SUBSTRUCTURE 1 noname 1