@MOLECULE 50308060 54 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.7035 -1.0882 -3.5071 O.2 1 noname -0.2945 2 C1 1.5475 -1.5485 -3.3876 C.2 1 noname 0.0212 3 N1 0.9540 -2.6822 -4.1307 N.3 1 noname -0.0736 4 C2 0.5049 -1.0833 -2.4905 C.2 1 noname 0.0243 5 C3 -0.4523 -2.8459 -3.7303 C.3 1 noname 0.0296 6 C4 0.4995 -0.0447 -1.5356 C.2 1 noname 0.0128 7 C5 -0.6400 -1.8534 -2.6815 C.2 1 noname 0.0168 8 C6 -0.6197 0.1702 -0.7228 C.2 1 noname -0.0482 9 C7 1.4135 0.9502 -1.1871 C.2 1 noname -0.0124 10 C8 -1.7899 -1.5926 -1.9083 C.2 1 noname 0.0020 11 N2 -0.4268 1.2086 0.1107 N.3 1 noname -0.0266 12 C9 -1.7760 -0.6443 -0.8711 C.2 1 noname -0.0516 13 C10 0.8212 1.6964 -0.1294 C.2 1 noname -0.0674 14 C11 2.6709 1.2943 -1.7613 C.2 1 noname -0.0324 15 C12 -3.1037 -2.0245 -1.9993 C.2 1 noname -0.0158 16 C13 -1.4147 1.7167 1.0249 C.3 1 noname 0.1336 17 N3 -2.9561 -0.6222 -0.1914 N.3 1 noname -0.0331 18 C14 1.5123 2.8079 0.4497 C.2 1 noname -0.0386 19 C15 3.3337 2.4322 -1.2076 C.2 1 noname -0.0517 20 C16 -3.7723 -1.4957 -0.8693 C.2 1 noname -0.0700 21 C17 -3.7628 -2.7290 -3.0480 C.2 1 noname -0.0347 22 O2 -2.0951 0.6378 1.6877 O.3 1 noname -0.3324 23 C18 -2.5086 2.5164 0.2914 C.3 1 noname 0.0265 24 C19 -3.2756 0.2910 0.9423 C.3 1 noname 0.1696 25 C20 2.7750 3.1634 -0.1153 C.2 1 noname -0.0474 26 C21 -5.1750 -1.7438 -0.6875 C.2 1 noname -0.0370 27 C22 -5.1625 -2.9001 -2.8780 C.2 1 noname -0.0502 28 C23 -3.7942 1.7037 0.4757 C.3 1 noname 0.1375 29 C24 -4.1181 -0.4618 2.0226 C.3 1 noname -0.0151 30 C25 -5.8577 -2.4062 -1.7458 C.2 1 noname -0.0489 31 O3 -4.4810 1.6395 -0.7668 O.3 1 noname -0.3824 32 C26 -4.6639 2.5806 1.4213 C.3 1 noname 0.0767 33 O4 -5.8990 1.9259 1.6710 O.3 1 noname -0.3931 34 H1 1.4353 -3.2566 -4.8078 H 1 noname 0.1317 35 H2 -1.0797 -2.5601 -4.5746 H 1 noname 0.0483 36 H3 -0.5626 -3.8318 -3.2785 H 1 noname 0.0483 37 H4 3.1025 0.7183 -2.5799 H 1 noname 0.0629 38 H5 -0.8379 2.2943 1.7472 H 1 noname 0.0825 39 H6 1.0930 3.3626 1.2891 H 1 noname 0.0642 40 H7 4.2877 2.7499 -1.6283 H 1 noname 0.0622 41 H8 -3.2325 -3.1109 -3.9203 H 1 noname 0.0629 42 H9 -2.6387 3.4620 0.8179 H 1 noname 0.0343 43 H10 -2.2667 2.5132 -0.7714 H 1 noname 0.0343 44 H11 3.3239 4.0106 0.2959 H 1 noname 0.0623 45 H12 -5.7007 -1.4411 0.2181 H 1 noname 0.0642 46 H13 -5.7250 -3.4309 -3.6461 H 1 noname 0.0622 47 H14 -3.7843 -0.1635 3.0164 H 1 noname 0.0278 48 H15 -5.1717 -0.2097 1.9023 H 1 noname 0.0278 49 H16 -3.9857 -1.5370 1.9023 H 1 noname 0.0278 50 H17 -6.9381 -2.5385 -1.6879 H 1 noname 0.0623 51 H18 -4.6158 0.7208 -1.0108 H 1 noname 0.2111 52 H19 -4.1684 2.6344 2.3907 H 1 noname 0.0595 53 H20 -4.9281 3.4965 0.8927 H 1 noname 0.0595 54 H21 -6.0368 1.8529 2.6182 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 1 12 8 12 2 13 9 13 2 14 9 14 1 15 10 15 1 16 10 12 1 17 16 11 1 18 11 13 1 19 12 17 1 20 13 18 1 21 14 19 2 22 15 20 2 23 15 21 1 24 16 22 1 25 16 23 1 26 24 17 1 27 17 20 1 28 18 25 2 29 19 25 1 30 20 26 1 31 21 27 2 32 22 24 1 33 28 23 1 34 24 29 1 35 24 28 1 36 26 30 2 37 27 30 1 38 28 31 1 39 28 32 1 40 32 33 1 41 3 34 1 42 5 35 1 43 5 36 1 44 14 37 1 45 16 38 1 46 18 39 1 47 19 40 1 48 21 41 1 49 23 42 1 50 23 43 1 51 25 44 1 52 26 45 1 53 27 46 1 54 29 47 1 55 29 48 1 56 29 49 1 57 30 50 1 58 31 51 1 59 32 52 1 60 32 53 1 61 33 54 1 @SUBSTRUCTURE 1 noname 1