@MOLECULE 101563230 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7452 -3.4419 -0.0704 O.3 1 noname -0.2000 2 O2 -0.3603 -3.9981 -2.2187 O.2 1 noname -0.2550 3 O3 -2.2301 -4.8177 1.2329 O.3 1 noname -0.2763 4 O4 -7.1111 1.9834 1.3571 O.3 1 noname -0.2173 5 O5 -4.9757 2.6692 1.5618 O.2 1 noname -0.2570 6 N1 -2.4249 -1.1765 -0.3838 N.2 1 noname -0.2121 7 N2 -3.2809 0.7835 1.3128 N.2 1 noname -0.2138 8 C1 -0.3429 -1.2686 0.7328 C.2 1 noname 0.0179 9 C2 0.1149 -2.3168 -0.1746 C.3 1 noname 0.0920 10 C3 -1.6169 -0.7319 0.5883 C.2 1 noname 0.0610 11 C4 -2.0528 0.2660 1.4522 C.2 1 noname 0.0630 12 C5 0.4953 -0.8075 1.7412 C.2 1 noname -0.0326 13 C6 1.5403 -2.7283 0.1992 C.3 1 noname -0.0337 14 C7 -4.0890 0.3389 0.3407 C.2 1 noname 0.0687 15 C8 -3.6531 -0.6591 -0.5232 C.2 1 noname 0.0617 16 C9 -1.2146 0.7272 2.4606 C.2 1 noname -0.0035 17 C10 0.0594 0.1905 2.6051 C.2 1 noname -0.0367 18 C11 -5.3630 0.8756 0.1962 C.2 1 noname 0.0368 19 C12 -4.4913 -1.1202 -1.5316 C.2 1 noname 0.0035 20 C13 -1.7804 -5.3463 -1.0364 C.2 1 noname 0.0104 21 C14 -0.9384 -4.2450 -1.1383 C.2 1 noname 0.0978 22 C15 -1.9793 -6.1731 -2.1358 C.2 1 noname 0.0027 23 C16 -6.2012 0.4144 -0.8122 C.2 1 noname -0.0083 24 C17 -5.7653 -0.5835 -1.6761 C.2 1 noname -0.0368 25 C18 -2.4233 -5.6207 0.1651 C.2 1 noname 0.0447 26 C19 -2.8213 -7.2744 -2.0339 C.2 1 noname -0.0638 27 C20 -5.7988 1.8735 1.0601 C.2 1 noname 0.0962 28 C21 -1.3040 -5.8848 -3.3977 C.3 1 noname 0.0114 29 C22 -3.2652 -6.7221 0.2670 C.2 1 noname -0.0276 30 C23 -3.4642 -7.5489 -0.8325 C.2 1 noname -0.0302 31 H1 0.1014 -1.9427 -1.1983 H 1 noname 0.0659 32 H2 1.4302 -1.2013 1.8472 H 1 noname 0.0627 33 H3 2.2005 -1.8646 0.1193 H 1 noname 0.0260 34 H4 1.5539 -3.1024 1.2229 H 1 noname 0.0260 35 H5 1.8821 -3.5108 -0.4782 H 1 noname 0.0260 36 H6 -1.5344 1.4595 3.0945 H 1 noname 0.0646 37 H7 0.6745 0.5289 3.3450 H 1 noname 0.0623 38 H8 -4.1715 -1.8525 -2.1655 H 1 noname 0.0646 39 H9 -7.1361 0.8083 -0.9183 H 1 noname 0.0631 40 H10 -6.3804 -0.9219 -2.4161 H 1 noname 0.0623 41 H11 -2.9673 -7.8812 -2.8407 H 1 noname 0.0625 42 H12 -2.0470 -5.7214 -4.1784 H 1 noname 0.0280 43 H13 -0.6917 -4.9900 -3.2860 H 1 noname 0.0280 44 H14 -0.6692 -6.7277 -3.6710 H 1 noname 0.0280 45 H15 -3.7370 -6.9235 1.1486 H 1 noname 0.0650 46 H16 -4.0820 -8.3571 -0.7577 H 1 noname 0.0623 47 H17 -2.7531 -5.1514 1.9915 H 1 noname 0.2182 48 H18 -7.4937 2.8603 1.5696 H 1 noname 0.2216 @BOND 1 9 1 1 2 1 21 1 3 2 21 2 4 3 25 1 5 3 47 1 6 4 27 1 7 4 48 1 8 5 27 2 9 6 10 1 10 6 15 2 11 7 11 1 12 7 14 2 13 8 9 1 14 8 10 2 15 8 12 1 16 9 13 1 17 9 31 1 18 10 11 1 19 11 16 2 20 12 17 2 21 12 32 1 22 13 33 1 23 13 34 1 24 13 35 1 25 14 15 1 26 14 18 1 27 15 19 1 28 16 17 1 29 16 36 1 30 17 37 1 31 18 23 2 32 18 27 1 33 19 24 2 34 19 38 1 35 20 21 1 36 20 22 2 37 20 25 1 38 22 26 1 39 22 28 1 40 23 24 1 41 23 39 1 42 24 40 1 43 25 29 2 44 26 30 2 45 26 41 1 46 28 42 1 47 28 43 1 48 28 44 1 49 29 30 1 50 29 45 1 51 30 46 1 @SUBSTRUCTURE 1 noname 1