@MOLECULE 90474308 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2898 2.3421 -1.0373 O.3 1 noname -0.3656 2 O2 3.3799 -0.0322 -0.8798 O.3 1 noname -0.2065 3 O3 -2.0642 -1.7343 -0.9399 O.3 1 noname -0.1982 4 O4 2.9281 -2.1472 -1.4195 O.2 1 noname -0.2607 5 O5 -2.9599 -2.2694 -2.9284 O.2 1 noname -0.2433 6 O6 -2.7292 -4.9362 -2.7292 O.3 1 noname -0.3823 7 O7 2.7755 -6.5300 -1.8541 O.3 1 noname -0.2096 8 O8 4.2076 -6.7442 -0.1780 O.2 1 noname -0.2609 9 C1 1.1027 0.3137 0.3864 C.3 1 noname 0.0283 10 C2 -0.5205 0.0869 0.2072 C.3 1 noname 0.0362 11 C3 2.0108 0.4311 -0.9910 C.3 1 noname 0.0803 12 C4 -1.2056 1.3782 -0.4571 C.3 1 noname 0.0855 13 C5 1.1148 2.4388 -0.5781 C.3 1 noname 0.0823 14 C6 1.2768 1.7091 0.7266 C.2 1 noname -0.0594 15 C7 2.1041 1.8471 -1.7084 C.3 1 noname 0.0052 16 C8 -1.3214 -0.3278 1.5310 C.3 1 noname -0.0379 17 C9 -0.7597 -1.1232 -0.7770 C.3 1 noname 0.0659 18 C10 1.8008 -0.7115 1.3780 C.3 1 noname -0.0525 19 C11 -2.0683 0.7879 2.3114 C.3 1 noname -0.0314 20 C12 -1.9927 2.2749 0.3780 C.2 1 noname -0.0627 21 C13 -2.3537 2.0473 1.6411 C.2 1 noname -0.0682 22 C14 1.6519 2.2624 1.9020 C.2 1 noname -0.0766 23 C15 -3.0707 3.0764 2.4058 C.3 1 noname -0.0438 24 C16 3.8106 -1.3107 -1.1404 C.2 1 noname 0.0957 25 C17 -2.4065 -2.6855 -1.8862 C.2 1 noname 0.1553 26 C18 -2.0101 -4.1302 -1.7992 C.3 1 noname 0.1422 27 C19 5.1495 -1.6648 -1.1529 C.2 1 noname 0.0569 28 C20 -0.4722 -4.2959 -2.0661 C.3 1 noname -0.0062 29 C21 0.2242 -5.7205 -1.9964 C.3 1 noname -0.0234 30 C22 5.6396 -2.9380 -1.1704 C.2 1 noname -0.0145 31 C23 -0.0551 -3.5265 -3.3845 C.3 1 noname -0.0594 32 C24 1.7608 -5.5176 -1.6916 C.3 1 noname 0.0571 33 C25 4.8939 -4.0446 -0.9485 C.2 1 noname -0.0146 34 C26 4.8620 -5.1832 -1.6769 C.2 1 noname 0.0567 35 C27 4.0016 -6.2205 -1.2908 C.2 1 noname 0.0947 36 H1 1.5607 -0.1788 -1.7553 H 1 noname 0.0620 37 H2 -1.8769 1.0768 -1.2684 H 1 noname 0.0655 38 H3 1.3424 3.4991 -0.4273 H 1 noname 0.0652 39 H4 1.6876 1.8919 -2.7285 H 1 noname 0.0323 40 H5 3.0941 2.3238 -1.7174 H 1 noname 0.0323 41 H6 -2.1055 -1.0668 1.3328 H 1 noname 0.0278 42 H7 -0.6931 -0.8593 2.2454 H 1 noname 0.0278 43 H8 -0.4752 -0.8230 -1.7744 H 1 noname 0.0580 44 H9 -0.1108 -1.8990 -0.4235 H 1 noname 0.0580 45 H10 2.8764 -0.5569 1.4279 H 1 noname 0.0240 46 H11 1.4710 -0.6354 2.4140 H 1 noname 0.0240 47 H12 1.6395 -1.7410 1.0538 H 1 noname 0.0240 48 H13 -3.0471 0.3914 2.6096 H 1 noname 0.0312 49 H14 -1.5063 1.0033 3.2195 H 1 noname 0.0312 50 H15 -2.2633 3.1480 -0.0367 H 1 noname 0.0602 51 H16 1.7997 1.7062 2.7047 H 1 noname 0.0538 52 H17 1.8009 3.2356 1.9580 H 1 noname 0.0538 53 H18 -4.0554 2.6982 2.6836 H 1 noname 0.0276 54 H19 -3.2194 4.0187 1.8651 H 1 noname 0.0276 55 H20 -2.5116 3.3109 3.3140 H 1 noname 0.0276 56 H21 -2.2888 -4.4868 -0.8063 H 1 noname 0.0713 57 H22 5.8026 -0.9202 -1.1841 H 1 noname 0.0686 58 H23 -0.0488 -3.8195 -1.1910 H 1 noname 0.0332 59 H24 -0.2227 -6.3206 -1.1907 H 1 noname 0.0294 60 H25 0.0845 -6.2580 -2.9376 H 1 noname 0.0294 61 H26 6.6180 -3.0433 -1.2981 H 1 noname 0.0624 62 H27 -3.6711 -4.7153 -2.5805 H 1 noname 0.2111 63 H28 0.9744 -3.6451 -3.6601 H 1 noname 0.0234 64 H29 -0.6299 -3.8814 -4.2385 H 1 noname 0.0234 65 H30 -0.2102 -2.4484 -3.3242 H 1 noname 0.0234 66 H31 1.7900 -5.2050 -0.6441 H 1 noname 0.0573 67 H32 2.1722 -4.7098 -2.2788 H 1 noname 0.0573 68 H33 4.3001 -3.9945 -0.1531 H 1 noname 0.0624 69 H34 5.4484 -5.2838 -2.4687 H 1 noname 0.0686 @BOND 1 1 12 1 2 1 13 1 3 2 11 1 4 2 24 1 5 3 17 1 6 3 25 1 7 4 24 2 8 5 25 2 9 26 6 1 10 6 62 1 11 7 32 1 12 7 35 1 13 8 35 2 14 9 10 1 15 9 11 1 16 9 14 1 17 9 18 1 18 10 12 1 19 10 16 1 20 10 17 1 21 11 15 1 22 11 36 1 23 12 20 1 24 12 37 1 25 13 14 1 26 13 15 1 27 13 38 1 28 14 22 2 29 15 39 1 30 15 40 1 31 16 19 1 32 16 41 1 33 16 42 1 34 17 43 1 35 17 44 1 36 18 45 1 37 18 46 1 38 18 47 1 39 19 21 1 40 19 48 1 41 19 49 1 42 20 21 2 43 20 50 1 44 21 23 1 45 22 51 1 46 22 52 1 47 23 53 1 48 23 54 1 49 23 55 1 50 24 27 1 51 25 26 1 52 26 28 1 53 26 56 1 54 27 30 2 55 27 57 1 56 28 29 1 57 28 31 1 58 28 58 1 59 29 32 1 60 29 59 1 61 29 60 1 62 30 33 1 63 30 61 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 33 34 2 70 33 68 1 71 34 35 1 72 34 69 1 @SUBSTRUCTURE 1 noname 1