@MOLECULE 56842253 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1113 2.6234 3.9352 O.3 1 noname -0.3487 2 O2 1.3075 4.4259 4.3634 O.3 1 noname -0.3525 3 N1 0.6901 -5.5891 6.5765 N.3 1 noname -0.0410 4 N2 1.8686 -5.2978 6.1159 N.2 1 noname -0.3126 5 C1 -3.0269 -1.5662 3.7648 C.3 1 noname -0.0345 6 C2 -1.6428 -2.2778 3.3373 C.3 1 noname -0.0322 7 C3 -2.5225 -0.1727 4.2843 C.3 1 noname -0.0303 8 C4 -1.6812 0.6698 3.2418 C.3 1 noname -0.0030 9 C5 -1.6162 -3.8445 3.5261 C.3 1 noname -0.0221 10 C6 -2.1219 -4.0502 5.0449 C.3 1 noname -0.0300 11 C7 -1.0823 -1.5993 2.0437 C.3 1 noname -0.0490 12 C8 -0.6574 -0.1304 2.3654 C.3 1 noname -0.0448 13 C9 -3.9378 -2.2775 4.8290 C.3 1 noname -0.0496 14 C10 -1.0215 1.5685 4.3294 C.3 1 noname 0.0664 15 C11 -3.3246 0.8753 5.0817 C.3 1 noname -0.0471 16 C12 -3.6197 -3.7370 5.2489 C.3 1 noname -0.0492 17 C13 -2.2328 1.9685 5.2555 C.3 1 noname -0.0258 18 C14 -0.1709 -4.4259 3.2532 C.3 1 noname 0.0255 19 C15 -2.4477 1.4791 2.1243 C.3 1 noname -0.0569 20 C16 -1.6880 -5.3934 5.7009 C.3 1 noname 0.0224 21 C17 -2.4605 -4.5633 2.4343 C.3 1 noname -0.0588 22 C18 0.4803 -4.9046 4.4928 C.2 1 noname -0.0093 23 C19 -0.2101 -5.3661 5.6069 C.2 1 noname -0.0919 24 C20 0.6176 3.3175 5.0117 C.3 1 noname 0.1577 25 C21 1.8174 -4.8614 4.8392 C.2 1 noname 0.0153 26 C22 1.5097 2.4539 6.0162 C.3 1 noname -0.0015 27 C23 2.8621 3.1166 6.3454 C.3 1 noname -0.0463 28 C24 2.6797 4.2331 3.9366 C.3 1 noname 0.0498 29 C25 3.5968 3.7085 5.0989 C.3 1 noname -0.0293 30 H1 -3.6678 -1.4105 2.8897 H 1 noname 0.0309 31 H2 -0.8469 -2.0240 4.0625 H 1 noname 0.0311 32 H3 -1.9121 -0.5648 5.1301 H 1 noname 0.0312 33 H4 -1.6253 -3.3095 5.6966 H 1 noname 0.0312 34 H5 -1.8532 -1.5941 1.2731 H 1 noname 0.0270 35 H6 -0.2020 -2.1247 1.6734 H 1 noname 0.0270 36 H7 -0.4771 0.4078 1.4349 H 1 noname 0.0273 37 H8 0.2524 -0.2053 2.9610 H 1 noname 0.0273 38 H9 -4.9806 -2.2075 4.5195 H 1 noname 0.0270 39 H10 -3.7831 -1.6993 5.7399 H 1 noname 0.0270 40 H11 -0.3331 0.8889 4.8548 H 1 noname 0.0610 41 H12 -4.1322 1.2638 4.4613 H 1 noname 0.0270 42 H13 -3.7368 0.5030 6.0195 H 1 noname 0.0270 43 H14 -4.2192 -4.4253 4.6531 H 1 noname 0.0270 44 H15 -3.9069 -3.8841 6.2900 H 1 noname 0.0270 45 H16 -2.6301 2.9325 4.9378 H 1 noname 0.0293 46 H17 -1.8739 2.0280 6.2830 H 1 noname 0.0293 47 H18 -0.2381 -5.2458 2.5381 H 1 noname 0.0323 48 H19 0.4679 -3.7071 2.7400 H 1 noname 0.0323 49 H20 -1.7269 2.0002 1.4942 H 1 noname 0.0237 50 H21 -3.1125 2.2049 2.5927 H 1 noname 0.0237 51 H22 -3.0330 0.7910 1.5143 H 1 noname 0.0237 52 H23 -2.0741 -6.2262 5.1131 H 1 noname 0.0333 53 H24 -2.0215 -5.5314 6.7294 H 1 noname 0.0333 54 H25 -2.4201 -5.6407 2.5945 H 1 noname 0.0236 55 H26 -3.4951 -4.2256 2.4942 H 1 noname 0.0236 56 H27 -2.0577 -4.3271 1.4494 H 1 noname 0.0236 57 H28 -0.1511 3.7972 5.6467 H 1 noname 0.0921 58 H29 2.5988 -4.5635 4.2551 H 1 noname 0.0859 59 H30 0.4939 -5.9128 7.4696 H 1 noname 0.1750 60 H31 0.9551 2.2822 6.9387 H 1 noname 0.0318 61 H32 1.7388 1.5202 5.5027 H 1 noname 0.0318 62 H33 2.7110 3.9026 7.0853 H 1 noname 0.0269 63 H34 3.5105 2.3978 6.8464 H 1 noname 0.0269 64 H35 2.7063 3.5275 3.1062 H 1 noname 0.0567 65 H36 3.0817 5.1600 3.5275 H 1 noname 0.0567 66 H37 4.2700 4.5043 5.4179 H 1 noname 0.0290 67 H38 4.2110 2.9255 4.6541 H 1 noname 0.0290 @BOND 1 14 1 1 2 1 24 1 3 2 24 1 4 2 28 1 5 3 4 1 6 3 23 1 7 3 59 1 8 4 25 2 9 5 6 1 10 5 7 1 11 5 13 1 12 5 30 1 13 6 9 1 14 6 11 1 15 6 31 1 16 7 8 1 17 7 15 1 18 7 32 1 19 8 12 1 20 8 14 1 21 8 19 1 22 9 10 1 23 9 18 1 24 9 21 1 25 10 16 1 26 10 20 1 27 10 33 1 28 11 12 1 29 11 34 1 30 11 35 1 31 12 36 1 32 12 37 1 33 13 16 1 34 13 38 1 35 13 39 1 36 14 17 1 37 14 40 1 38 15 17 1 39 15 41 1 40 15 42 1 41 16 43 1 42 16 44 1 43 17 45 1 44 17 46 1 45 18 22 1 46 18 47 1 47 18 48 1 48 19 49 1 49 19 50 1 50 19 51 1 51 20 23 1 52 20 52 1 53 20 53 1 54 21 54 1 55 21 55 1 56 21 56 1 57 22 23 2 58 22 25 1 59 24 26 1 60 24 57 1 61 25 58 1 62 26 27 1 63 26 60 1 64 26 61 1 65 27 29 1 66 27 62 1 67 27 63 1 68 28 29 1 69 28 64 1 70 28 65 1 71 29 66 1 72 29 67 1 @SUBSTRUCTURE 1 noname 1