@MOLECULE 76970878 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8089 -1.5134 0.9100 O.3 1 noname -0.3870 2 O2 3.2339 0.6035 2.9450 O.2 1 noname -0.2760 3 N1 -5.3260 -0.7119 -1.7622 N.3 1 noname -0.3088 4 N2 1.1708 -0.3955 2.4343 N.3 1 noname -0.1384 5 C1 -5.2370 -0.9246 -3.2059 C.3 1 noname 0.0130 6 C2 -6.6449 -0.9640 -3.8033 C.3 1 noname -0.0313 7 C3 -3.9806 -0.6742 -1.1913 C.3 1 noname 0.0260 8 C4 -4.5280 -2.2518 -3.4831 C.3 1 noname -0.0471 9 C5 -4.4448 0.2194 -3.8421 C.3 1 noname -0.0471 10 C6 -6.5518 -1.1866 -5.3142 C.3 1 noname 0.0063 11 C7 -4.0737 -0.4516 0.3196 C.3 1 noname 0.0916 12 C8 -2.7301 -0.4140 0.8897 C.2 1 noname -0.0409 13 C9 -0.7214 0.8401 1.5226 C.2 1 noname -0.0257 14 C10 -7.8954 -1.2242 -5.8843 C.2 1 noname -0.0578 15 C11 -2.0399 0.8335 0.9865 C.2 1 noname -0.0360 16 C12 0.0215 2.1186 1.5716 C.3 1 noname -0.0180 17 C13 -0.1024 -0.3834 1.9608 C.2 1 noname -0.0163 18 C14 -2.1220 -1.6263 1.3440 C.2 1 noname -0.0405 19 C15 1.4409 2.1143 2.2078 C.3 1 noname 0.0256 20 C16 -0.8031 -1.6193 1.8882 C.2 1 noname -0.0313 21 C17 2.0495 0.7289 2.5656 C.2 1 noname 0.1290 22 C18 -8.0656 -1.4169 -7.2503 C.2 1 noname -0.0651 23 C19 -9.0043 -1.0673 -5.0610 C.2 1 noname -0.0651 24 C20 -9.3447 -1.4527 -7.7931 C.2 1 noname -0.0635 25 C21 -10.2835 -1.1032 -5.6038 C.2 1 noname -0.0635 26 C22 -10.4537 -1.2959 -6.9698 C.2 1 noname -0.0695 27 H1 -7.2093 -1.7790 -3.3501 H 1 noname 0.0288 28 H2 -7.1500 -0.0185 -3.6058 H 1 noname 0.0288 29 H3 -5.7995 0.1746 -1.5770 H 1 noname 0.1228 30 H4 -3.4755 -1.6197 -1.3888 H 1 noname 0.0458 31 H5 -3.4162 0.1408 -1.6445 H 1 noname 0.0458 32 H6 -4.3785 0.0608 -4.9184 H 1 noname 0.0249 33 H7 -4.9499 1.1649 -3.6446 H 1 noname 0.0249 34 H8 -3.4418 0.2475 -3.4164 H 1 noname 0.0249 35 H9 -4.4616 -2.4103 -4.5595 H 1 noname 0.0249 36 H10 -5.0923 -3.0668 -3.0299 H 1 noname 0.0249 37 H11 -3.5249 -2.2237 -3.0575 H 1 noname 0.0249 38 H12 -6.0467 -2.1321 -5.5117 H 1 noname 0.0316 39 H13 -5.9875 -0.3716 -5.7674 H 1 noname 0.0316 40 H14 -4.5788 0.4939 0.5171 H 1 noname 0.0665 41 H15 -2.4820 1.6995 0.6783 H 1 noname 0.0629 42 H16 -0.5922 2.8770 2.0576 H 1 noname 0.0321 43 H17 0.0933 2.4422 0.5332 H 1 noname 0.0321 44 H18 -2.6364 -2.5046 1.2783 H 1 noname 0.0627 45 H19 1.4448 2.7521 3.0917 H 1 noname 0.0364 46 H20 2.1403 2.6455 1.5623 H 1 noname 0.0364 47 H21 -0.3716 -2.4826 2.2183 H 1 noname 0.0639 48 H22 1.5222 -1.2557 2.7127 H 1 noname 0.1371 49 H23 -4.8685 -1.3708 1.8778 H 1 noname 0.2109 50 H24 -7.2518 -1.5321 -7.8544 H 1 noname 0.0625 51 H25 -8.8794 -0.9259 -4.0586 H 1 noname 0.0625 52 H26 -9.4696 -1.5942 -8.7955 H 1 noname 0.0622 53 H27 -11.0972 -0.9880 -4.9997 H 1 noname 0.0622 54 H28 -11.3923 -1.3221 -7.3681 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 49 1 3 2 21 2 4 3 5 1 5 3 7 1 6 3 29 1 7 4 17 1 8 4 21 1 9 4 48 1 10 5 6 1 11 5 8 1 12 5 9 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 11 1 17 7 30 1 18 7 31 1 19 8 35 1 20 8 36 1 21 8 37 1 22 9 32 1 23 9 33 1 24 9 34 1 25 10 14 1 26 10 38 1 27 10 39 1 28 11 12 1 29 11 40 1 30 12 15 2 31 12 18 1 32 13 15 1 33 13 16 1 34 13 17 2 35 14 22 2 36 14 23 1 37 15 41 1 38 16 19 1 39 16 42 1 40 16 43 1 41 17 20 1 42 18 20 2 43 18 44 1 44 19 21 1 45 19 45 1 46 19 46 1 47 20 47 1 48 22 24 1 49 22 50 1 50 23 25 2 51 23 51 1 52 24 26 2 53 24 52 1 54 25 26 1 55 25 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1