@MOLECULE 119057993 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1512 -1.1231 -0.2803 O.3 1 noname -0.1951 2 O2 -4.7918 -2.0272 -0.2847 O.3 1 noname -0.2051 3 O3 -3.4057 -4.2589 0.7206 O.2 1 noname -0.2621 4 O4 -0.7231 -5.1896 1.2117 O.2 1 noname -0.2707 5 O5 -2.1310 -2.9120 -1.8295 O.2 1 noname -0.2573 6 O6 -6.8094 -1.3994 0.4947 O.2 1 noname -0.2582 7 C1 -2.6560 -1.9018 0.8349 C.3 1 noname 0.1676 8 C2 -1.9767 -1.2119 2.0496 C.3 1 noname -0.0127 9 C3 -0.4543 -1.5558 2.1583 C.3 1 noname -0.0426 10 C4 0.0616 -2.8785 1.4977 C.3 1 noname 0.0141 11 C5 -2.4562 -3.4662 0.9012 C.2 1 noname 0.1965 12 C6 -4.1655 -1.6316 0.9268 C.3 1 noname 0.0941 13 C7 -1.0075 -3.9724 1.2047 C.2 1 noname 0.1922 14 C8 -1.7458 -1.7706 -1.4959 C.2 1 noname 0.0910 15 C9 -6.1256 -1.8820 -0.4337 C.2 1 noname 0.0879 16 C10 -0.8416 -0.9637 -2.2997 C.2 1 noname -0.0032 17 C11 -6.7387 -2.2693 -1.6196 C.2 1 noname -0.0033 18 C12 -1.1846 -0.8500 -3.6938 C.2 1 noname -0.0057 19 C13 0.3705 -0.3893 -1.7736 C.2 1 noname -0.0057 20 C14 -8.1121 -2.1198 -1.7731 C.2 1 noname -0.0060 21 C15 -5.9783 -2.8061 -2.6520 C.2 1 noname -0.0060 22 C16 -0.3035 -0.1782 -4.5767 C.2 1 noname -0.0427 23 C17 1.2572 0.2943 -2.6599 C.2 1 noname -0.0427 24 C18 0.9149 0.3846 -4.0493 C.2 1 noname -0.0352 25 C19 -8.7251 -2.5071 -2.9590 C.2 1 noname -0.0428 26 C20 -6.5914 -3.1933 -3.8379 C.2 1 noname -0.0428 27 C21 -7.9647 -3.0438 -3.9914 C.2 1 noname -0.0355 28 H1 -2.4832 -1.5108 2.9673 H 1 noname 0.0302 29 H2 -2.0984 -0.1307 1.9835 H 1 noname 0.0302 30 H3 -0.1496 -1.5294 3.2045 H 1 noname 0.0272 31 H4 0.0989 -0.7628 1.6550 H 1 noname 0.0272 32 H5 0.5990 -2.6406 0.5797 H 1 noname 0.0351 33 H6 0.8558 -3.3164 2.1024 H 1 noname 0.0351 34 H7 -4.5866 -2.2002 1.7560 H 1 noname 0.0609 35 H8 -4.3348 -0.5677 1.0927 H 1 noname 0.0609 36 H9 -2.0554 -1.2501 -4.0429 H 1 noname 0.0631 37 H10 0.5922 -0.4697 -0.7812 H 1 noname 0.0631 38 H11 -8.6700 -1.7259 -1.0155 H 1 noname 0.0631 39 H12 -4.9705 -2.9157 -2.5394 H 1 noname 0.0631 40 H13 -0.5271 -0.0941 -5.5683 H 1 noname 0.0622 41 H14 2.1199 0.7115 -2.3104 H 1 noname 0.0622 42 H15 1.5537 0.8623 -4.6850 H 1 noname 0.0622 43 H16 -9.7329 -2.3974 -3.0716 H 1 noname 0.0622 44 H17 -6.0334 -3.5872 -4.5955 H 1 noname 0.0622 45 H18 -8.4146 -3.3280 -4.8616 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 14 1 3 2 12 1 4 2 15 1 5 3 11 2 6 4 13 2 7 5 14 2 8 6 15 2 9 7 8 1 10 7 11 1 11 7 12 1 12 8 9 1 13 8 28 1 14 8 29 1 15 9 10 1 16 9 30 1 17 9 31 1 18 10 13 1 19 10 32 1 20 10 33 1 21 11 13 1 22 12 34 1 23 12 35 1 24 14 16 1 25 15 17 1 26 16 18 2 27 16 19 1 28 17 20 2 29 17 21 1 30 18 22 1 31 18 36 1 32 19 23 2 33 19 37 1 34 20 25 1 35 20 38 1 36 21 26 2 37 21 39 1 38 22 24 2 39 22 40 1 40 23 24 1 41 23 41 1 42 24 42 1 43 25 27 2 44 25 43 1 45 26 27 1 46 26 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1