@MOLECULE 86278186 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.1673 1.8949 -3.0766 O.3 1 noname -0.3923 2 O2 -3.2721 -1.1025 1.2687 O.3 1 noname -0.3880 3 O3 -3.5623 4.0215 1.3241 O.2 1 noname -0.2967 4 N1 1.7316 0.3339 -1.0415 N.3 1 noname -0.2990 5 C1 -0.8831 0.5047 -1.2250 C.3 1 noname 0.0194 6 C2 -1.3947 0.5629 1.2371 C.3 1 noname 0.0095 7 C3 -0.0435 -0.1023 0.8181 C.3 1 noname -0.0160 8 C4 0.4009 0.7414 -0.4071 C.3 1 noname 0.0218 9 C5 -1.9647 1.0287 -0.1744 C.3 1 noname -0.0157 10 C6 -0.7320 -1.0734 -1.2539 C.3 1 noname -0.0245 11 C7 -0.3035 -1.4733 0.1848 C.3 1 noname -0.0442 12 C8 0.3368 -1.4809 -2.3576 C.3 1 noname -0.0161 13 C9 -0.9579 1.1457 -2.6905 C.3 1 noname 0.0618 14 C10 -1.1512 1.6693 2.3049 C.3 1 noname -0.0305 15 C11 -2.5018 -0.1957 2.0503 C.3 1 noname 0.0818 16 C12 -2.4297 2.5319 -0.1341 C.3 1 noname 0.0109 17 C13 1.7079 -0.7180 -2.1330 C.3 1 noname 0.0042 18 C14 -0.2389 -1.1231 -3.7758 C.3 1 noname -0.0439 19 C15 -2.5971 2.1814 2.4576 C.3 1 noname 0.0415 20 C16 -1.1702 0.1114 -3.8405 C.3 1 noname -0.0258 21 C17 -3.2896 0.9039 2.5864 C.2 1 noname -0.0585 22 C18 -2.9479 2.9511 1.2153 C.2 1 noname 0.1380 23 C19 0.6632 -3.0090 -2.4116 C.3 1 noname -0.0581 24 C20 2.6685 1.4950 -1.3841 C.3 1 noname -0.0043 25 C21 -4.5012 0.7415 3.1515 C.2 1 noname -0.0760 26 C22 3.1157 2.3740 -0.1726 C.3 1 noname -0.0524 27 H1 0.7112 -0.1408 1.6159 H 1 noname 0.0326 28 H2 0.4406 1.7913 -0.1188 H 1 noname 0.0477 29 H3 -2.8648 0.4933 -0.4600 H 1 noname 0.0321 30 H4 -1.7032 -1.5374 -1.4509 H 1 noname 0.0316 31 H5 -1.0681 -2.0260 0.7186 H 1 noname 0.0273 32 H6 0.5902 -2.0881 0.2380 H 1 noname 0.0273 33 H7 -1.7849 1.8726 -2.7434 H 1 noname 0.0606 34 H8 -0.7636 1.2282 3.2422 H 1 noname 0.0284 35 H9 -0.4254 2.4242 2.0090 H 1 noname 0.0284 36 H10 -2.0264 -0.7902 2.8498 H 1 noname 0.0654 37 H11 -3.2291 2.6863 -0.8693 H 1 noname 0.0350 38 H12 -1.6119 3.1929 -0.4305 H 1 noname 0.0350 39 H13 2.0199 -0.2446 -3.0631 H 1 noname 0.0436 40 H14 2.5396 -1.4174 -1.9700 H 1 noname 0.0436 41 H15 -0.7972 -1.9610 -4.1929 H 1 noname 0.0273 42 H16 0.5853 -0.9865 -4.4803 H 1 noname 0.0273 43 H17 -2.6705 2.8011 3.3656 H 1 noname 0.0430 44 H18 -2.2039 -0.2175 -3.8072 H 1 noname 0.0293 45 H19 -1.0049 0.6060 -4.8028 H 1 noname 0.0293 46 H20 1.3968 -3.1762 -3.2099 H 1 noname 0.0236 47 H21 -0.2281 -3.5947 -2.6272 H 1 noname 0.0236 48 H22 1.1097 -3.3699 -1.4905 H 1 noname 0.0236 49 H23 2.1870 2.2013 -2.0808 H 1 noname 0.0427 50 H24 3.5674 1.0775 -1.9015 H 1 noname 0.0427 51 H25 0.8522 1.2075 -3.1471 H 1 noname 0.2104 52 H26 -3.9403 -1.5383 1.8379 H 1 noname 0.2109 53 H27 -4.9298 -0.1529 3.2202 H 1 noname 0.0538 54 H28 -5.0135 1.5076 3.5161 H 1 noname 0.0538 55 H29 3.7763 3.1669 -0.5232 H 1 noname 0.0243 56 H30 2.2380 2.8148 0.3001 H 1 noname 0.0243 57 H31 3.6449 1.7535 0.5507 H 1 noname 0.0243 @BOND 1 13 1 1 2 1 51 1 3 15 2 1 4 2 52 1 5 3 22 2 6 4 8 1 7 4 17 1 8 4 24 1 9 5 8 1 10 5 9 1 11 5 10 1 12 5 13 1 13 6 7 1 14 6 9 1 15 6 14 1 16 6 15 1 17 7 8 1 18 7 11 1 19 7 27 1 20 8 28 1 21 9 16 1 22 9 29 1 23 10 11 1 24 10 12 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 17 1 29 12 18 1 30 12 23 1 31 13 20 1 32 13 33 1 33 14 19 1 34 14 34 1 35 14 35 1 36 15 21 1 37 15 36 1 38 16 22 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 18 20 1 44 18 41 1 45 18 42 1 46 19 21 1 47 19 22 1 48 19 43 1 49 20 44 1 50 20 45 1 51 21 25 2 52 23 46 1 53 23 47 1 54 23 48 1 55 24 26 1 56 24 49 1 57 24 50 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 26 57 1 @SUBSTRUCTURE 1 noname 1