@MOLECULE 76570326 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 -6.6652 -3.7440 4.4779 O.3 1 noname -0.3511 2 O2 -6.7882 -0.4153 3.2336 O.3 1 noname -0.3873 3 O3 -8.1645 -2.1106 1.6932 O.3 1 noname -0.3860 4 O4 -7.8157 -2.1261 8.1888 O.3 1 noname -0.2131 5 O5 -8.7491 -2.8500 6.2875 O.2 1 noname -0.2485 6 O6 -3.2714 -3.1342 7.5220 O.2 1 noname -0.2891 7 O7 -3.9504 0.2641 8.3706 O.3 1 noname -0.3881 8 O8 -5.8775 -6.0637 2.3021 O.2 1 noname -0.2795 9 O9 -1.4737 1.5823 8.1377 O.3 1 noname -0.3878 10 O10 -0.0649 1.2974 5.7169 O.3 1 noname -0.2003 11 O11 -9.3114 -8.8418 2.4281 O.2 1 noname -0.2792 12 O12 -12.0023 -5.8884 3.4744 O.3 1 noname -0.2135 13 O13 -11.5309 -8.0338 3.8613 O.2 1 noname -0.2512 14 O14 1.7242 1.9323 4.5051 O.2 1 noname -0.2548 15 N1 -7.8593 -5.1296 3.0283 N.3 1 noname 0.0443 16 N2 -5.3809 -2.8102 6.8616 N.3 1 noname -0.0633 17 N3 -7.6135 -7.4036 2.3819 N.3 1 noname 0.0865 18 N4 -4.2926 -0.1934 5.5866 N.3 1 noname -0.3181 19 N5 1.3024 -0.2656 4.6612 N.3 1 noname -0.0484 20 C1 -6.3922 -2.3495 4.7032 C.3 1 noname 0.1136 21 C2 -7.4205 -1.4920 3.9205 C.3 1 noname 0.1122 22 C3 -8.1124 -2.5420 3.0410 C.3 1 noname 0.1230 23 C4 -7.2557 -3.8220 3.1907 C.3 1 noname 0.1509 24 C5 -6.4523 -2.0813 6.2395 C.3 1 noname 0.1291 25 C6 -7.7356 -2.4326 6.8829 C.2 1 noname 0.1454 26 C7 -9.1705 -5.4049 3.3462 C.2 1 noname 0.0044 27 C8 -4.0673 -2.3668 6.9436 C.2 1 noname 0.0512 28 C9 -7.0937 -6.1740 2.5706 C.2 1 noname 0.0322 29 C10 -3.4802 -1.0838 6.4295 C.3 1 noname 0.1078 30 C11 -2.8948 -0.2868 7.5970 C.3 1 noname 0.1058 31 C12 -9.7521 -6.6750 3.1503 C.2 1 noname 0.1116 32 C13 -2.0170 0.8427 7.0542 C.3 1 noname 0.1060 33 C14 -8.9071 -7.6854 2.6493 C.2 1 noname 0.0968 34 C15 -0.8796 0.2491 6.2207 C.3 1 noname 0.0863 35 C16 -11.1106 -6.9088 3.4903 C.2 1 noname 0.1253 36 C17 1.0071 1.0095 4.9485 C.2 1 noname 0.0434 37 H1 -5.3855 -2.1866 4.2679 H 1 noname 0.0654 38 H2 -8.1545 -0.9972 4.5657 H 1 noname 0.0657 39 H3 -9.1253 -2.6625 3.4109 H 1 noname 0.0671 40 H4 -6.4332 -3.7025 2.4816 H 1 noname 0.0816 41 H5 -6.3479 -1.0084 6.4506 H 1 noname 0.0607 42 H6 -5.5909 -3.7079 7.2361 H 1 noname 0.1320 43 H7 -7.4634 0.1054 2.7505 H 1 noname 0.2106 44 H8 -8.6090 -2.7933 1.1486 H 1 noname 0.2107 45 H9 -9.7701 -4.6981 3.7658 H 1 noname 0.0768 46 H10 -2.5863 -1.3671 5.8739 H 1 noname 0.0588 47 H11 -2.2927 -0.9467 8.2216 H 1 noname 0.0650 48 H12 -2.6191 1.5026 6.4295 H 1 noname 0.0653 49 H13 -7.0508 -8.1098 2.0373 H 1 noname 0.1418 50 H14 -3.7413 0.6273 5.3278 H 1 noname 0.1192 51 H15 -5.1221 0.1030 6.1048 H 1 noname 0.1192 52 H16 -1.2967 -0.3187 5.3889 H 1 noname 0.0601 53 H17 -0.2775 -0.4108 6.8453 H 1 noname 0.0601 54 H18 -4.5127 -0.4594 8.7182 H 1 noname 0.2106 55 H19 -0.9115 2.3058 7.7901 H 1 noname 0.2106 56 H20 2.0726 -0.4725 4.1091 H 1 noname 0.1295 57 H21 0.7459 -0.9817 5.0053 H 1 noname 0.1295 58 H22 -8.5884 -2.4958 8.6228 H 1 noname 0.2213 59 H23 -12.8818 -5.9741 3.9072 H 1 noname 0.2216 @BOND 1 1 20 1 2 1 23 1 3 21 2 1 4 2 43 1 5 22 3 1 6 3 44 1 7 4 25 1 8 4 58 1 9 5 25 2 10 6 27 2 11 30 7 1 12 7 54 1 13 8 28 2 14 32 9 1 15 9 55 1 16 10 34 1 17 10 36 1 18 11 33 2 19 12 35 1 20 12 59 1 21 13 35 2 22 14 36 2 23 23 15 1 24 15 26 1 25 15 28 1 26 24 16 1 27 16 27 1 28 16 42 1 29 17 28 1 30 17 33 1 31 17 49 1 32 29 18 1 33 18 50 1 34 18 51 1 35 19 36 1 36 19 56 1 37 19 57 1 38 20 21 1 39 20 24 1 40 20 37 1 41 21 22 1 42 21 38 1 43 22 23 1 44 22 39 1 45 23 40 1 46 24 25 1 47 24 41 1 48 26 31 2 49 26 45 1 50 27 29 1 51 29 30 1 52 29 46 1 53 30 32 1 54 30 47 1 55 31 33 1 56 31 35 1 57 32 34 1 58 32 48 1 59 34 52 1 60 34 53 1 @SUBSTRUCTURE 1 noname 1