@MOLECULE DB01459 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 0.6477 5.5247 3.1648 O.2 1 noname -0.2455 2 C1 0.3330 6.7204 2.9812 C.2 1 noname 0.1484 3 N1 -0.4349 7.4390 3.8181 N.3 1 noname -0.0590 4 N2 0.7230 7.4583 1.9119 N.3 1 noname -0.1051 5 C2 -0.5593 8.6485 3.2534 C.2 1 noname 0.0122 6 C3 -0.9668 7.0305 4.9782 C.2 1 noname 0.1604 7 C4 0.1665 8.6873 2.0450 C.2 1 noname 0.0170 8 C5 1.5786 7.0496 0.8258 C.3 1 noname 0.0260 9 C6 -1.3125 9.7467 3.7332 C.2 1 noname -0.0154 10 O2 -0.3819 6.1638 5.6631 O.2 1 noname -0.2676 11 C7 -2.2295 7.5979 5.4423 C.3 1 noname 0.0194 12 C8 0.1826 9.8628 1.2327 C.2 1 noname -0.0229 13 C9 0.7725 6.7181 -0.4637 C.3 1 noname -0.0237 14 C10 2.7330 6.0820 1.2091 C.3 1 noname -0.0237 15 C11 -1.3075 10.9231 2.9183 C.2 1 noname -0.0499 16 C12 -3.3923 6.7591 4.9084 C.3 1 noname -0.0570 17 C13 -0.5755 10.9813 1.6973 C.2 1 noname -0.0439 18 C14 1.2734 5.4791 -1.2740 C.3 1 noname -0.0003 19 C15 2.3411 4.6060 0.9379 C.3 1 noname -0.0003 20 N3 1.7993 4.3419 -0.4415 N.3 1 noname -0.3030 21 C16 2.7831 3.5860 -1.2150 C.3 1 noname 0.0004 22 C17 2.1213 3.0302 -2.4776 C.3 1 noname -0.0132 23 C18 3.1508 2.2392 -3.2870 C.3 1 noname 0.1083 24 C19 3.6270 1.2095 -2.5332 C.1 1 noname 0.0721 25 C20 2.5192 1.7088 -4.4918 C.2 1 noname -0.0442 26 C21 4.2542 3.1183 -3.6626 C.2 1 noname -0.0442 27 N4 4.0283 0.3417 -1.8979 N.1 1 noname -0.1902 28 C22 3.2618 0.9508 -5.3896 C.2 1 noname -0.0502 29 C23 1.1754 1.9620 -4.7410 C.2 1 noname -0.0502 30 C24 5.5476 2.8278 -3.2443 C.2 1 noname -0.0502 31 C25 4.0114 4.2457 -4.4386 C.2 1 noname -0.0502 32 C26 2.6606 0.4459 -6.5366 C.2 1 noname -0.0587 33 C27 0.5742 1.4571 -5.8881 C.2 1 noname -0.0587 34 C28 6.5981 3.6648 -3.6019 C.2 1 noname -0.0587 35 C29 5.0620 5.0827 -4.7962 C.2 1 noname -0.0587 36 C30 1.3168 0.6990 -6.7859 C.2 1 noname -0.0612 37 C31 6.3554 4.7922 -4.3779 C.2 1 noname -0.0612 38 H1 2.1101 7.9824 0.6372 H 1 noname 0.0477 39 H2 -1.8626 9.6901 4.6725 H 1 noname 0.0640 40 H3 -2.2223 7.4975 6.5276 H 1 noname 0.0358 41 H4 -2.2997 8.5856 4.9867 H 1 noname 0.0358 42 H5 0.7474 9.9044 0.3014 H 1 noname 0.0640 43 H6 -0.2282 6.4566 -0.1196 H 1 noname 0.0296 44 H7 0.9158 7.5748 -1.1222 H 1 noname 0.0296 45 H8 3.5612 6.3083 0.5376 H 1 noname 0.0296 46 H9 2.8656 6.1715 2.2873 H 1 noname 0.0296 47 H10 -1.8760 11.7972 3.2359 H 1 noname 0.0623 48 H11 -3.9593 6.3501 5.7446 H 1 noname 0.0235 49 H12 -4.0437 7.3866 4.3000 H 1 noname 0.0235 50 H13 -3.0024 5.9430 4.3000 H 1 noname 0.0235 51 H14 -0.5958 11.8980 1.1079 H 1 noname 0.0623 52 H15 0.3991 5.0715 -1.7816 H 1 noname 0.0431 53 H16 2.1311 5.8193 -1.8543 H 1 noname 0.0431 54 H17 3.2649 4.0303 0.9944 H 1 noname 0.0431 55 H18 1.5163 4.3807 1.6140 H 1 noname 0.0431 56 H19 3.5368 4.3079 -1.5294 H 1 noname 0.0431 57 H20 3.0672 2.7378 -0.5921 H 1 noname 0.0431 58 H21 1.3647 2.3178 -2.1487 H 1 noname 0.0303 59 H22 1.8343 3.8879 -3.0860 H 1 noname 0.0303 60 H23 4.3156 0.7523 -5.1942 H 1 noname 0.0626 61 H24 0.5931 2.5564 -4.0370 H 1 noname 0.0626 62 H25 5.7380 1.9437 -2.6359 H 1 noname 0.0626 63 H26 2.9972 4.4735 -4.7666 H 1 noname 0.0626 64 H27 3.2429 -0.1485 -7.2407 H 1 noname 0.0622 65 H28 -0.4796 1.6556 -6.0835 H 1 noname 0.0622 66 H29 7.6124 3.4371 -3.2739 H 1 noname 0.0622 67 H30 4.8716 5.9668 -5.4046 H 1 noname 0.0622 68 H31 0.8453 0.3031 -7.6853 H 1 noname 0.0622 69 H32 7.1792 5.4486 -4.6583 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 2 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 2 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 1 20 15 17 1 21 18 20 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 23 26 1 29 24 27 3 30 25 28 2 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 2 36 30 34 1 37 31 35 2 38 32 36 2 39 33 36 1 40 34 37 2 41 35 37 1 42 8 38 1 43 9 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 18 52 1 57 18 53 1 58 19 54 1 59 19 55 1 60 21 56 1 61 21 57 1 62 22 58 1 63 22 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 34 66 1 71 35 67 1 72 36 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1