@MOLECULE 71301252 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9086 3.8784 -0.6597 O.2 1 noname -0.2944 2 N1 1.2294 0.0584 -0.1906 N.3 1 noname -0.0326 3 C1 1.5222 1.3885 -0.3235 C.2 1 noname -0.0556 4 C2 2.1378 -1.0374 -0.2074 C.3 1 noname -0.0540 5 C3 -0.1184 -0.0795 -0.0887 C.2 1 noname -0.0827 6 C4 0.3134 2.1052 -0.1365 C.2 1 noname -0.0039 7 C5 -0.7241 1.1711 -0.0886 C.2 1 noname -0.0173 8 C6 2.6297 -1.3224 1.2269 C.3 1 noname -0.0370 9 C7 2.8382 2.0214 -0.6681 C.3 1 noname 0.0222 10 C8 3.6925 -2.4003 1.1345 C.3 1 noname -0.0520 11 C9 0.1060 3.5063 -0.0302 C.2 1 noname 0.0714 12 C10 -0.9255 -1.2346 0.0048 C.2 1 noname -0.0438 13 C11 -2.1300 1.2989 -0.0251 C.2 1 noname -0.0345 14 C12 4.1299 -2.7619 2.5478 C.3 1 noname -0.0561 15 C13 4.0066 1.8053 0.3092 C.3 1 noname -0.0600 16 C14 0.9533 4.4327 0.6982 C.2 1 noname -0.0036 17 C15 -2.3257 -1.1206 0.0755 C.2 1 noname -0.0510 18 C16 -2.9245 0.1447 0.0474 C.2 1 noname -0.0532 19 C17 0.8384 5.8607 0.6071 C.2 1 noname -0.0074 20 C18 5.2042 -3.8495 2.4867 C.3 1 noname -0.0654 21 C19 1.9070 3.9196 1.6171 C.2 1 noname -0.0142 22 C20 1.8725 6.6746 1.1915 C.2 1 noname -0.0292 23 C21 -0.2904 6.5378 0.0673 C.2 1 noname -0.0379 24 C22 3.0096 4.6795 2.0032 C.2 1 noname -0.0426 25 C23 3.0035 6.0667 1.7856 C.2 1 noname -0.0287 26 C24 1.7169 8.0826 1.2557 C.2 1 noname -0.0461 27 C25 -0.4296 7.9345 0.1473 C.2 1 noname -0.0556 28 C26 0.5661 8.7081 0.7521 C.2 1 noname -0.0567 29 H1 1.6346 -1.9205 -0.6011 H 1 noname 0.0472 30 H2 3.0309 -0.8012 -0.7859 H 1 noname 0.0472 31 H3 1.7976 -1.6835 1.8314 H 1 noname 0.0283 32 H4 3.0754 -0.4410 1.6879 H 1 noname 0.0283 33 H5 2.6956 3.0893 -0.8334 H 1 noname 0.0326 34 H6 3.1834 1.5375 -1.5818 H 1 noname 0.0326 35 H7 3.2751 -3.2812 0.6468 H 1 noname 0.0267 36 H8 4.5488 -2.0708 0.5459 H 1 noname 0.0267 37 H9 -0.4886 -2.1630 0.0241 H 1 noname 0.0642 38 H10 -2.5934 2.2083 -0.0159 H 1 noname 0.0629 39 H11 3.2721 -3.1297 3.1108 H 1 noname 0.0264 40 H12 4.5355 -1.8779 3.0400 H 1 noname 0.0264 41 H13 4.8929 2.3177 -0.0651 H 1 noname 0.0234 42 H14 3.7410 2.2062 1.2873 H 1 noname 0.0234 43 H15 4.2138 0.7388 0.3976 H 1 noname 0.0234 44 H16 -2.8921 -1.9458 0.1195 H 1 noname 0.0623 45 H17 -3.9360 0.2381 0.0595 H 1 noname 0.0622 46 H18 5.5173 -4.1083 3.4982 H 1 noname 0.0230 47 H19 4.7987 -4.7335 1.9945 H 1 noname 0.0230 48 H20 6.0621 -3.4817 1.9237 H 1 noname 0.0230 49 H21 1.8783 2.9679 1.9698 H 1 noname 0.0630 50 H22 -1.0750 6.0571 -0.3516 H 1 noname 0.0629 51 H23 3.7994 4.2003 2.4277 H 1 noname 0.0623 52 H24 3.7898 6.6298 2.1300 H 1 noname 0.0629 53 H25 2.4301 8.6588 1.7279 H 1 noname 0.0629 54 H26 -1.2807 8.3682 -0.1909 H 1 noname 0.0622 55 H27 0.4513 9.7030 0.8430 H 1 noname 0.0622 @BOND 1 1 11 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 9 1 7 4 8 1 8 4 29 1 9 4 30 1 10 5 7 1 11 5 12 2 12 6 7 1 13 6 11 1 14 7 13 2 15 8 10 1 16 8 31 1 17 8 32 1 18 9 15 1 19 9 33 1 20 9 34 1 21 10 14 1 22 10 35 1 23 10 36 1 24 11 16 1 25 12 17 1 26 12 37 1 27 13 18 1 28 13 38 1 29 14 20 1 30 14 39 1 31 14 40 1 32 15 41 1 33 15 42 1 34 15 43 1 35 16 19 1 36 16 21 2 37 17 18 2 38 17 44 1 39 18 45 1 40 19 22 1 41 19 23 2 42 20 46 1 43 20 47 1 44 20 48 1 45 21 24 1 46 21 49 1 47 22 25 1 48 22 26 2 49 23 27 1 50 23 50 1 51 24 25 2 52 24 51 1 53 25 52 1 54 26 28 1 55 26 53 1 56 27 28 2 57 27 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1