@MOLECULE 72710641 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9170 -2.8603 2.8383 O.3 1 noname -0.3863 2 O2 -3.5850 -4.4433 2.7604 O.3 1 noname -0.2017 3 O3 -2.3155 0.6178 4.1851 O.2 1 noname -0.2977 4 O4 -5.0269 -6.9280 2.8736 O.3 1 noname -0.2060 5 O5 -6.1221 6.0933 4.7766 O.2 1 noname -0.3012 6 O6 -1.5731 -4.4492 1.8334 O.2 1 noname -0.2548 7 O7 -5.0959 -9.0502 2.1801 O.2 1 noname -0.2552 8 C1 -4.4770 -2.1262 4.7212 C.3 1 noname 0.0090 9 C2 -5.6584 -1.3283 5.3972 C.3 1 noname -0.0290 10 C3 -5.2074 0.0049 6.1040 C.3 1 noname -0.0270 11 C4 -5.3183 -3.3065 4.0824 C.3 1 noname 0.0999 12 C5 -4.5917 0.9374 4.9646 C.3 1 noname 0.0299 13 C6 -6.5053 -2.3969 6.1178 C.3 1 noname -0.0467 14 C7 -3.7327 -1.1733 3.7052 C.3 1 noname 0.0149 15 C8 -4.4287 2.5011 5.2725 C.3 1 noname -0.0007 16 C9 -6.4338 -3.5968 5.1450 C.3 1 noname -0.0206 17 C10 -6.3786 0.6906 6.8589 C.3 1 noname -0.0456 18 C11 -3.4832 0.1718 4.2915 C.2 1 noname 0.1360 19 C12 -3.3882 -2.5972 5.7596 C.3 1 noname -0.0561 20 C13 -4.6017 -4.6319 3.7229 C.3 1 noname 0.1204 21 C14 -5.6127 2.9422 6.0951 C.2 1 noname -0.0338 22 C15 -6.0230 2.1368 7.2574 C.3 1 noname -0.0307 23 C16 -4.2892 3.3303 3.8958 C.3 1 noname -0.0361 24 C17 -3.1358 2.8708 6.0752 C.3 1 noname -0.0551 25 C18 -5.5289 4.1603 3.5125 C.3 1 noname 0.0110 26 C19 -5.6217 -5.6854 3.2140 C.3 1 noname 0.0861 27 C20 -6.3010 4.0732 5.8120 C.2 1 noname 0.0228 28 C21 -6.0028 4.8474 4.7188 C.2 1 noname 0.0936 29 C22 -2.2647 -4.7242 2.8332 C.2 1 noname 0.1407 30 C23 -5.7460 -8.0262 2.4626 C.2 1 noname 0.1390 31 C24 -1.5594 -5.3129 3.9728 C.3 1 noname 0.0220 32 C25 -7.2034 -8.1078 2.3127 C.3 1 noname 0.0220 33 H1 -6.3287 -0.9846 4.6008 H 1 noname 0.0312 34 H2 -4.4467 -0.2250 6.8579 H 1 noname 0.0313 35 H3 -5.3578 0.9519 4.1860 H 1 noname 0.0394 36 H4 -7.5429 -2.1079 6.2386 H 1 noname 0.0271 37 H5 -6.0878 -2.6748 7.0870 H 1 noname 0.0271 38 H6 -4.3360 -1.0003 2.8116 H 1 noname 0.0353 39 H7 -2.7833 -1.6280 3.3693 H 1 noname 0.0353 40 H8 -7.3998 -3.7692 4.6465 H 1 noname 0.0297 41 H9 -6.2296 -4.4711 5.7645 H 1 noname 0.0297 42 H10 -7.2881 0.6854 6.2472 H 1 noname 0.0273 43 H11 -6.5904 0.1372 7.7799 H 1 noname 0.0273 44 H12 -2.5721 -3.0926 5.2497 H 1 noname 0.0237 45 H13 -3.7837 -3.2879 6.5017 H 1 noname 0.0237 46 H14 -2.9093 -1.7701 6.2802 H 1 noname 0.0237 47 H15 -4.1969 -5.0416 4.6400 H 1 noname 0.0665 48 H16 -6.8892 2.5398 7.7759 H 1 noname 0.0313 49 H17 -5.2237 2.1409 7.9889 H 1 noname 0.0313 50 H18 -4.0285 2.6771 3.0673 H 1 noname 0.0280 51 H19 -3.4958 4.0803 3.9129 H 1 noname 0.0280 52 H20 -3.1132 3.9465 6.2690 H 1 noname 0.0239 53 H21 -3.0474 2.3529 7.0323 H 1 noname 0.0239 54 H22 -2.2365 2.6656 5.4983 H 1 noname 0.0239 55 H23 -6.5997 -2.1889 3.0775 H 1 noname 0.2109 56 H24 -6.3326 3.5094 3.1546 H 1 noname 0.0350 57 H25 -5.2732 4.8779 2.7243 H 1 noname 0.0350 58 H26 -6.3273 -5.9434 4.0132 H 1 noname 0.0601 59 H27 -6.1844 -5.3238 2.3529 H 1 noname 0.0601 60 H28 -7.0415 4.4140 6.3900 H 1 noname 0.0659 61 H29 -2.2021 -5.4571 4.8552 H 1 noname 0.0336 62 H30 -1.1271 -6.2691 3.6781 H 1 noname 0.0336 63 H31 -0.6993 -4.6851 4.2056 H 1 noname 0.0336 64 H32 -7.6792 -7.9084 3.2729 H 1 noname 0.0336 65 H33 -7.5355 -7.3698 1.5824 H 1 noname 0.0336 66 H34 -7.4782 -9.1058 1.9714 H 1 noname 0.0336 @BOND 1 11 1 1 2 1 55 1 3 20 2 1 4 2 29 1 5 3 18 2 6 4 26 1 7 4 30 1 8 5 28 2 9 6 29 2 10 7 30 2 11 8 9 1 12 8 11 1 13 8 14 1 14 8 19 1 15 9 10 1 16 9 13 1 17 9 33 1 18 10 12 1 19 10 17 1 20 10 34 1 21 11 16 1 22 11 20 1 23 12 15 1 24 12 18 1 25 12 35 1 26 13 16 1 27 13 36 1 28 13 37 1 29 14 18 1 30 14 38 1 31 14 39 1 32 15 21 1 33 15 23 1 34 15 24 1 35 16 40 1 36 16 41 1 37 17 22 1 38 17 42 1 39 17 43 1 40 19 44 1 41 19 45 1 42 19 46 1 43 20 26 1 44 20 47 1 45 21 22 1 46 21 27 2 47 22 48 1 48 22 49 1 49 23 25 1 50 23 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 55 25 28 1 56 25 56 1 57 25 57 1 58 26 58 1 59 26 59 1 60 27 28 1 61 27 60 1 62 29 31 1 63 30 32 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 32 66 1 @SUBSTRUCTURE 1 noname 1