@MOLECULE 76958003 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7209 2.3749 -0.7074 O.3 1 noname -0.3769 2 O2 2.5846 -7.1696 3.7718 O.2 1 noname -0.2994 3 C1 -0.0516 0.0517 0.1621 C.3 1 noname 0.0134 4 C2 0.9563 -0.2106 1.3469 C.3 1 noname -0.0288 5 C3 0.6855 -1.5572 2.0887 C.3 1 noname -0.0347 6 C4 0.8556 -2.7356 1.0662 C.3 1 noname -0.0351 7 C5 0.5134 -4.1402 1.6945 C.3 1 noname -0.0346 8 C6 0.2302 -1.0932 -0.8842 C.3 1 noname -0.0433 9 C7 0.3350 1.5400 -0.2314 C.3 1 noname 0.1307 10 C8 0.1272 -2.5372 -0.3126 C.3 1 noname -0.0492 11 C9 0.9578 1.0872 2.1750 C.3 1 noname -0.0458 12 C10 1.6334 -1.8034 3.2919 C.3 1 noname -0.0496 13 C11 0.4618 -4.1831 3.2809 C.3 1 noname -0.0314 14 C12 0.7511 2.1968 1.1165 C.3 1 noname -0.0118 15 C13 1.3007 -3.1055 4.0518 C.3 1 noname -0.0494 16 C14 -1.5908 -0.0745 0.5806 C.3 1 noname -0.0464 17 C15 1.4220 -5.2326 1.0287 C.3 1 noname -0.0430 18 C16 0.8383 -5.5716 3.8888 C.3 1 noname 0.0092 19 C17 2.5792 -5.6388 1.9620 C.3 1 noname 0.0063 20 C18 -2.5951 0.1148 -0.5952 C.3 1 noname -0.0647 21 C19 1.3256 1.7225 -1.2006 C.1 1 noname -0.0869 22 C20 2.0414 -6.1708 3.2441 C.2 1 noname 0.1327 23 C21 2.1794 1.9597 -2.0021 C.1 1 noname -0.1011 24 H1 1.9775 -0.2836 0.9423 H 1 noname 0.0313 25 H2 -0.3215 -1.5620 2.5040 H 1 noname 0.0308 26 H3 1.9223 -2.7052 0.8054 H 1 noname 0.0308 27 H4 -0.5015 -4.4127 1.3756 H 1 noname 0.0308 28 H5 -0.4247 -1.0270 -1.7472 H 1 noname 0.0274 29 H6 1.2262 -0.9524 -1.2914 H 1 noname 0.0274 30 H7 -0.9219 -2.8421 -0.2322 H 1 noname 0.0270 31 H8 0.5673 -3.2082 -1.0607 H 1 noname 0.0270 32 H9 0.1402 1.0761 2.8992 H 1 noname 0.0271 33 H10 1.8995 1.2326 2.7176 H 1 noname 0.0271 34 H11 1.5807 -0.9753 4.0035 H 1 noname 0.0270 35 H12 2.6656 -1.8685 2.9368 H 1 noname 0.0270 36 H13 -0.5838 -3.9728 3.5588 H 1 noname 0.0310 37 H14 -0.0218 2.8776 1.4982 H 1 noname 0.0306 38 H15 1.6655 2.7837 1.0019 H 1 noname 0.0306 39 H16 0.7632 -2.8614 4.9769 H 1 noname 0.0270 40 H17 2.2565 -3.5351 4.3602 H 1 noname 0.0270 41 H18 -1.8290 0.6324 1.3846 H 1 noname 0.0271 42 H19 -1.8103 -1.0715 0.9962 H 1 noname 0.0271 43 H20 0.8319 -6.1137 0.7766 H 1 noname 0.0274 44 H21 1.8353 -4.8756 0.0805 H 1 noname 0.0274 45 H22 -0.0159 -6.2442 3.8081 H 1 noname 0.0349 46 H23 1.0220 -5.4567 4.9636 H 1 noname 0.0349 47 H24 3.2175 -6.3624 1.4484 H 1 noname 0.0346 48 H25 3.1773 -4.7481 2.1590 H 1 noname 0.0346 49 H26 -3.6265 -0.0218 -0.2377 H 1 noname 0.0231 50 H27 -2.5448 1.1150 -1.0192 H 1 noname 0.0231 51 H28 -2.4301 -0.6171 -1.3982 H 1 noname 0.0231 52 H29 -1.0285 1.9683 -1.5502 H 1 noname 0.2121 53 H30 2.8462 2.1569 -2.6127 H 1 noname 0.1238 @BOND 1 9 1 1 2 1 52 1 3 2 22 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 16 1 8 4 5 1 9 4 11 1 10 4 24 1 11 5 6 1 12 5 12 1 13 5 25 1 14 6 7 1 15 6 10 1 16 6 26 1 17 7 13 1 18 7 17 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 14 1 24 9 21 1 25 10 30 1 26 10 31 1 27 11 14 1 28 11 32 1 29 11 33 1 30 12 15 1 31 12 34 1 32 12 35 1 33 13 15 1 34 13 18 1 35 13 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 16 20 1 41 16 41 1 42 16 42 1 43 17 19 1 44 17 43 1 45 17 44 1 46 18 22 1 47 18 45 1 48 18 46 1 49 19 22 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 20 51 1 55 21 23 3 56 23 53 1 @SUBSTRUCTURE 1 noname 1